WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₄H₁₁N
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-213.788585977 Hartree
Dipole Moment	0.5322 Debye
Server	batch (228982)
CPU time	41.2 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	8.0168390	0.26741296474
b	3.5811311	0.11945367552
c	2.7411343	0.09143439826

Partial Charges

Atom	Symbol	Charge
1	C	-0.299371
2	N	-0.359439
3	C	-0.292618
4	H	0.146871
5	H	0.146062
6	H	0.114736
7	C	-0.102832
8	H	0.134575
9	H	0.105568
10	C	-0.451396
11	H	0.142082
12	H	0.146305
13	H	0.156304
14	H	0.152499
15	H	0.113800
16	H	0.146853

Molecular Orbitals

Display Range		- / 97
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.31847 Hartree
2	-	2	-10.20254 Hartree
3	-	2	-10.19645 Hartree
4	-	2	-10.19584 Hartree
5	-	2	-10.17124 Hartree
6	-	2	-0.91237 Hartree
7	-	2	-0.74489 Hartree
8	-	2	-0.69814 Hartree
9	-	2	-0.64231 Hartree
10	-	2	-0.56951 Hartree
11	-	2	-0.47075 Hartree
12	-	2	-0.46781 Hartree
13	-	2	-0.44492 Hartree
14	-	2	-0.41662 Hartree
15	-	2	-0.39171 Hartree
16	-	2	-0.38302 Hartree
17	-	2	-0.36304 Hartree
18	-	2	-0.35379 Hartree
19	-	2	-0.34318 Hartree
20	-	2	-0.33439 Hartree
21	-	2	-0.20686 Hartree
22	-	0	0.08601 Hartree
23	-	0	0.12128 Hartree
24	-	0	0.13515 Hartree
25	-	0	0.14866 Hartree
26	-	0	0.15433 Hartree
27	-	0	0.16342 Hartree
28	-	0	0.17301 Hartree
29	-	0	0.17965 Hartree
30	-	0	0.18692 Hartree
31	-	0	0.18925 Hartree
32	-	0	0.21589 Hartree
33	-	0	0.22415 Hartree
34	-	0	0.25451 Hartree
35	-	0	0.26577 Hartree
36	-	0	0.27038 Hartree
37	-	0	0.50080 Hartree
38	-	0	0.51562 Hartree
39	-	0	0.52962 Hartree
40	-	0	0.55448 Hartree
41	-	0	0.56678 Hartree
42	-	0	0.58081 Hartree
43	-	0	0.63748 Hartree
44	-	0	0.64785 Hartree
45	-	0	0.65747 Hartree
46	-	0	0.73253 Hartree
47	-	0	0.77906 Hartree
48	-	0	0.81662 Hartree
49	-	0	0.82907 Hartree
50	-	0	0.83622 Hartree
51	-	0	0.84660 Hartree
52	-	0	0.87974 Hartree
53	-	0	0.89769 Hartree
54	-	0	0.90322 Hartree
55	-	0	0.91281 Hartree
56	-	0	0.92586 Hartree
57	-	0	0.93468 Hartree
58	-	0	0.97000 Hartree
59	-	0	0.97588 Hartree
60	-	0	1.00117 Hartree
61	-	0	1.00569 Hartree
62	-	0	1.05007 Hartree
63	-	0	1.09089 Hartree
64	-	0	1.28669 Hartree
65	-	0	1.37413 Hartree
66	-	0	1.42465 Hartree
67	-	0	1.43591 Hartree
68	-	0	1.47336 Hartree
69	-	0	1.60772 Hartree
70	-	0	1.66223 Hartree
71	-	0	1.79366 Hartree
72	-	0	1.87609 Hartree
73	-	0	1.92033 Hartree
74	-	0	1.93301 Hartree
75	-	0	1.97720 Hartree
76	-	0	1.98903 Hartree
77	-	0	2.01479 Hartree
78	-	0	2.04961 Hartree
79	-	0	2.11604 Hartree
80	-	0	2.13963 Hartree
81	-	0	2.19460 Hartree
82	-	0	2.21874 Hartree
83	-	0	2.24794 Hartree
84	-	0	2.27835 Hartree
85	-	0	2.31941 Hartree
86	-	0	2.34585 Hartree
87	-	0	2.45968 Hartree
88	-	0	2.53613 Hartree
89	-	0	2.62004 Hartree
90	-	0	2.72388 Hartree
91	-	0	2.80346 Hartree
92	-	0	2.82756 Hartree
93	-	0	4.01996 Hartree
94	-	0	4.20203 Hartree
95	-	0	4.26317 Hartree
96	-	0	4.31277 Hartree
97	-	0	4.45704 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.47753
2	N	-0.50190
3	C	-0.47356
4	H	0.22565
5	H	0.22643
6	H	0.18860
7	C	-0.26049
8	H	0.22942
9	H	0.19337
10	C	-0.68909
11	H	0.23565
12	H	0.22533
13	H	0.23623
14	H	0.22673
15	H	0.18770
16	H	0.22745

Natural Atomic Orbitals

Display Range		- / 97
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994491	-10.195807245 Hartree
2	C1 Val(2s)	1.086909345	-0.177167311 Hartree
3	C1 Ryd(3s)	0.001081238	1.250602423 Hartree
4	C1 Ryd(4s)	0.000040802	4.259002313 Hartree
5	C1 Val(2p)	1.236915074	-0.081669216 Hartree
6	C1 Ryd(3p)	0.002804416	0.735267308 Hartree
7	C1 Val(2p)	0.938738439	-0.035777108 Hartree
8	C1 Ryd(3p)	0.001741982	0.607248391 Hartree
9	C1 Val(2p)	1.201555441	-0.073528906 Hartree
10	C1 Ryd(3p)	0.002008731	0.653997190 Hartree
11	C1 Ryd(3d)	0.001267191	2.130692939 Hartree
12	C1 Ryd(3d)	0.000764031	1.993237139 Hartree
13	C1 Ryd(3d)	0.001060852	1.965433677 Hartree
14	C1 Ryd(3d)	0.001028909	2.092792580 Hartree
15	C1 Ryd(3d)	0.001618830	2.163351922 Hartree
16	N2 Cor(1s)	1.999998839	-14.318442267 Hartree
17	N2 Val(2s)	1.285582580	-0.392439425 Hartree
18	N2 Ryd(3s)	0.000895763	1.686571293 Hartree
19	N2 Ryd(4s)	0.000028080	3.869791405 Hartree
20	N2 Val(2p)	1.233573481	-0.147104377 Hartree
21	N2 Ryd(3p)	0.001295363	1.043205101 Hartree
22	N2 Val(2p)	1.217487833	-0.144608876 Hartree
23	N2 Ryd(3p)	0.001242497	1.067676526 Hartree
24	N2 Val(2p)	1.749718002	-0.197404353 Hartree
25	N2 Ryd(3p)	0.006107332	0.936740258 Hartree
26	N2 Ryd(3d)	0.000763661	2.291379477 Hartree
27	N2 Ryd(3d)	0.001520958	2.103994435 Hartree
28	N2 Ryd(3d)	0.001385058	2.083136119 Hartree
29	N2 Ryd(3d)	0.000690043	2.258183370 Hartree
30	N2 Ryd(3d)	0.001610368	2.098967358 Hartree
31	C3 Cor(1s)	1.999994458	-10.196418149 Hartree
32	C3 Val(2s)	1.088509318	-0.178563447 Hartree
33	C3 Ryd(3s)	0.001023920	1.259941496 Hartree
34	C3 Ryd(4s)	0.000041662	4.258453664 Hartree
35	C3 Val(2p)	1.009405103	-0.046956490 Hartree
36	C3 Ryd(3p)	0.001980891	0.633051811 Hartree
37	C3 Val(2p)	1.143550423	-0.068257388 Hartree
38	C3 Ryd(3p)	0.002555245	0.691111000 Hartree
39	C3 Val(2p)	1.218844211	-0.076664466 Hartree
40	C3 Ryd(3p)	0.001892706	0.664187778 Hartree
41	C3 Ryd(3d)	0.001128448	2.125471921 Hartree
42	C3 Ryd(3d)	0.001339190	2.022448520 Hartree
43	C3 Ryd(3d)	0.000754092	1.956970072 Hartree
44	C3 Ryd(3d)	0.001144686	2.107615130 Hartree
45	C3 Ryd(3d)	0.001393947	2.136971741 Hartree
46	H4 Val(1s)	0.773520782	0.101569174 Hartree
47	H4 Ryd(2s)	0.000828488	0.665262212 Hartree
48	H5 Val(1s)	0.772687745	0.101752173 Hartree
49	H5 Ryd(2s)	0.000880107	0.659800286 Hartree
50	H6 Val(1s)	0.807752194	0.078520079 Hartree
51	H6 Ryd(2s)	0.003645583	0.683269702 Hartree
52	C7 Cor(1s)	1.999994360	-10.202499261 Hartree
53	C7 Val(2s)	1.021123817	-0.154087962 Hartree
54	C7 Ryd(3s)	0.001773725	1.355895346 Hartree
55	C7 Ryd(4s)	0.000052726	4.336179649 Hartree
56	C7 Val(2p)	0.925287295	-0.025375585 Hartree
57	C7 Ryd(3p)	0.001600687	0.693356089 Hartree
58	C7 Val(2p)	1.146154905	-0.067444859 Hartree
59	C7 Ryd(3p)	0.002943813	0.760258112 Hartree
60	C7 Val(2p)	1.152918977	-0.062912192 Hartree
61	C7 Ryd(3p)	0.003007681	0.731549077 Hartree
62	C7 Ryd(3d)	0.000819414	2.116017458 Hartree
63	C7 Ryd(3d)	0.000935993	2.081345998 Hartree
64	C7 Ryd(3d)	0.000484832	1.970861778 Hartree
65	C7 Ryd(3d)	0.001396597	2.205759493 Hartree
66	C7 Ryd(3d)	0.001992426	2.209323781 Hartree
67	H8 Val(1s)	0.769201659	0.104654213 Hartree
68	H8 Ryd(2s)	0.001382216	0.675251896 Hartree
69	H9 Val(1s)	0.802501109	0.084014155 Hartree
70	H9 Ryd(2s)	0.004126543	0.686134214 Hartree
71	C10 Cor(1s)	1.999994609	-10.171208317 Hartree
72	C10 Val(2s)	1.110925597	-0.180775840 Hartree
73	C10 Ryd(3s)	0.000357758	1.267961783 Hartree
74	C10 Ryd(4s)	0.000027498	4.255920719 Hartree
75	C10 Val(2p)	1.121200663	-0.055162263 Hartree
76	C10 Ryd(3p)	0.001320385	0.614326727 Hartree
77	C10 Val(2p)	1.216835219	-0.069836530 Hartree
78	C10 Ryd(3p)	0.001302016	0.645655026 Hartree
79	C10 Val(2p)	1.231767787	-0.071500715 Hartree
80	C10 Ryd(3p)	0.001248671	0.653598334 Hartree
81	C10 Ryd(3d)	0.000790712	2.085693662 Hartree
82	C10 Ryd(3d)	0.000496644	1.956095301 Hartree
83	C10 Ryd(3d)	0.000501034	1.918937170 Hartree
84	C10 Ryd(3d)	0.000903652	2.086917253 Hartree
85	C10 Ryd(3d)	0.001421141	2.193876443 Hartree
86	H11 Val(1s)	0.763558407	0.103668032 Hartree
87	H11 Ryd(2s)	0.000793074	0.662019403 Hartree
88	H12 Val(1s)	0.773901826	0.102694820 Hartree
89	H12 Ryd(2s)	0.000763287	0.705911821 Hartree
90	H13 Val(1s)	0.762138449	0.112001578 Hartree
91	H13 Ryd(2s)	0.001633312	0.668951143 Hartree
92	H14 Val(1s)	0.772544912	0.106226843 Hartree
93	H14 Ryd(2s)	0.000722736	0.700500230 Hartree
94	H15 Val(1s)	0.808580100	0.077432147 Hartree
95	H15 Ryd(2s)	0.003719986	0.685155756 Hartree
96	H16 Val(1s)	0.771696126	0.101537017 Hartree
97	H16 Ryd(2s)	0.000852800	0.662171733 Hartree

Natural Hybrid Orbitals

Display Range		- / 97
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994491	-10.195807245 Hartree
2	CR(1)N2 s(100.00%)	1.999998839	-14.318442267 Hartree
3	CR(1)C3 s(100.00%)	1.999994458	-10.196418149 Hartree
4	CR(1)C7 s(100.00%)	1.999994360	-10.202499261 Hartree
5	CR(1)C10 s(100.00%)	1.999994609	-10.171208317 Hartree
6	LP(1)N2 s(15.96%)p5.26(83.97%)d0.00(0.07%)	1.877359636	-0.240533797 Hartree
7	BD(1)C1(N2) 1s(25.27%)p2.95(74.60%)d0.01(0.13%)	0.796223682	-0.010280947 Hartree
8	BD(1)N2(C1) 2s(27.69%)p2.61(72.21%)d0.00(0.10%)	1.203067823	-0.211093336 Hartree
9	BD(1)C1(H14) 1s(25.07%)p2.98(74.84%)d0.00(0.09%)	1.227625693	-0.107126383 Hartree
10	BD(1)H14(C1) 14s(100.00%)	0.772544246	0.106768461 Hartree
11	BD(1)C1(H15) 1s(24.95%)p3.00(74.96%)d0.00(0.09%)	1.219795013	-0.115241725 Hartree
12	BD(1)H15(C1) 15s(100.00%)	0.808507026	0.082739337 Hartree
13	BD(1)C1(H16) 1s(24.74%)p3.04(75.17%)d0.00(0.09%)	1.227190048	-0.108866712 Hartree
14	BD(1)H16(C1) 16s(100.00%)	0.771694694	0.102328851 Hartree
15	BD(1)N2(C3) 2s(27.80%)p2.59(72.10%)d0.00(0.10%)	1.203704304	-0.210708715 Hartree
16	BD(1)C3(N2) 3s(25.40%)p2.93(74.47%)d0.01(0.13%)	0.792678884	-0.009974730 Hartree
17	BD(1)N2(C7) 2s(28.46%)p2.51(71.44%)d0.00(0.10%)	1.209587860	-0.211067831 Hartree
18	BD(1)C7(N2) 7s(24.39%)p3.09(75.49%)d0.01(0.12%)	0.797587420	-0.008986797 Hartree
19	BD(1)C3(H4) 3s(24.81%)p3.03(75.10%)d0.00(0.09%)	1.226423780	-0.109093170 Hartree
20	BD(1)H4(C3) 4s(100.00%)	0.773519215	0.102396319 Hartree
21	BD(1)C3(H5) 3s(24.78%)p3.03(75.13%)d0.00(0.09%)	1.227252393	-0.109311158 Hartree
22	BD(1)H5(C3) 5s(100.00%)	0.772686006	0.102622895 Hartree
23	BD(1)C3(H6) 3s(25.04%)p2.99(74.87%)d0.00(0.09%)	1.220717172	-0.115430285 Hartree
24	BD(1)H6(C3) 6s(100.00%)	0.807680645	0.083786938 Hartree
25	BD(1)C7(H8) 7s(23.49%)p3.25(76.41%)d0.00(0.10%)	1.226199214	-0.104927738 Hartree
26	BD(1)H8(C7) 8s(100.00%)	0.769197048	0.106082629 Hartree
27	BD(1)C7(H9) 7s(23.94%)p3.17(75.97%)d0.00(0.09%)	1.222112446	-0.111484732 Hartree
28	BD(1)H9(C7) 9s(100.00%)	0.802414428	0.089849929 Hartree
29	BD(1)C7(C10) 7s(28.27%)p2.54(71.68%)d0.00(0.05%)	1.005438167	-0.058832718 Hartree
30	BD(1)C10(C7) 10s(28.41%)p2.52(71.53%)d0.00(0.05%)	0.996384285	-0.053015528 Hartree
31	BD(1)C10(H11) 10s(23.68%)p3.22(76.24%)d0.00(0.09%)	1.227627865	-0.101572230 Hartree
32	BD(1)H11(C10) 11s(100.00%)	0.763558401	0.103720323 Hartree
33	BD(1)C10(H12) 10s(23.95%)p3.17(75.96%)d0.00(0.09%)	1.224824396	-0.102643252 Hartree
34	BD(1)H12(C10) 12s(100.00%)	0.773901271	0.103190262 Hartree
35	BD(1)C10(H13) 10s(23.96%)p3.17(75.96%)d0.00(0.08%)	1.236568305	-0.102237612 Hartree
36	BD(1)H13(C10) 13s(100.00%)	0.762135235	0.113206446 Hartree
37	RY(1)C1 s(0.03%)p99.99(86.33%)d99.99(13.64%)	0.002755471	0.964844677 Hartree
38	RY(2)C1 s(19.19%)p2.70(51.90%)d1.51(28.92%)	0.002447729	1.274078676 Hartree
39	RY(3)C1 s(2.55%)p29.05(74.18%)d9.11(23.26%)	0.000902011	0.995046541 Hartree
40	RY(4)C1 s(30.75%)p0.84(25.90%)d1.41(43.35%)	0.000499364	1.444567023 Hartree
41	RY(5)C1 s(2.16%)p5.54(11.94%)d39.85(85.90%)	0.000047310	1.836180802 Hartree
42	RY(6)C1 s(11.02%)p1.59(17.56%)d6.48(71.42%)	0.000028923	1.778350099 Hartree
43	RY(7)C1 s(0.32%)p4.83(1.57%)d99.99(98.11%)	0.000008383	2.016134570 Hartree
44	RY(8)C1 s(21.15%)p0.48(10.11%)d3.25(68.74%)	0.000007238	1.758792898 Hartree
45	RY(9)C1 s(20.62%)p0.93(19.08%)d2.92(60.30%)	0.000003769	1.700300310 Hartree
46	RY(10)C1 s(92.18%)p0.02(1.86%)d0.06(5.96%)	0.000000648	4.056703510 Hartree
47	RY(1)N2 s(11.60%)p7.39(85.79%)d0.22(2.61%)	0.005504752	0.904596445 Hartree
48	RY(2)N2 s(0.16%)p99.99(78.40%)d99.99(21.44%)	0.000969824	1.484286899 Hartree
49	RY(3)N2 s(0.02%)p99.99(69.06%)d99.99(30.92%)	0.000675410	1.603176272 Hartree
50	RY(4)N2 s(26.07%)p0.32(8.45%)d2.51(65.48%)	0.000321430	1.981355147 Hartree
51	RY(5)N2 s(27.43%)p0.43(11.75%)d2.22(60.82%)	0.000296266	1.934118628 Hartree
52	RY(6)N2 s(30.07%)p0.18(5.50%)d2.14(64.43%)	0.000246946	1.997465694 Hartree
53	RY(7)N2 s(2.66%)p6.33(16.85%)d30.22(80.49%)	0.000107591	1.954371523 Hartree
54	RY(8)N2 s(2.07%)p9.71(20.12%)d37.58(77.81%)	0.000049846	1.868916231 Hartree
55	RY(9)N2 s(90.52%)p0.01(1.03%)d0.09(8.45%)	0.000006494	3.519526529 Hartree
56	RY(10)N2 s(9.48%)p0.35(3.33%)d9.19(87.18%)	0.000002835	2.183678621 Hartree
57	RY(1)C3 s(1.27%)p66.06(84.19%)d11.40(14.53%)	0.002891293	0.980279642 Hartree
58	RY(2)C3 s(15.94%)p3.22(51.32%)d2.05(32.74%)	0.002259829	1.322063032 Hartree
59	RY(3)C3 s(4.64%)p13.27(61.53%)d7.30(33.84%)	0.000858930	1.186872816 Hartree
60	RY(4)C3 s(34.23%)p1.09(37.36%)d0.83(28.41%)	0.000409616	1.222183266 Hartree
61	RY(5)C3 s(15.26%)p1.69(25.73%)d3.87(59.02%)	0.000033652	1.603806488 Hartree
62	RY(6)C3 s(0.01%)p1.00(8.17%)d11.23(91.82%)	0.000026569	1.843151572 Hartree
63	RY(7)C3 s(14.67%)p0.25(3.70%)d5.57(81.64%)	0.000008464	1.956306740 Hartree
64	RY(8)C3 s(20.34%)p0.84(17.18%)d3.07(62.47%)	0.000001590	1.870892338 Hartree
65	RY(9)C3 s(8.02%)p1.16(9.28%)d10.31(82.70%)	0.000001286	2.033943421 Hartree
66	RY(10)C3 s(85.59%)p0.02(1.97%)d0.15(12.44%)	0.000000384	3.810091370 Hartree
67	RY(1)H4 s(100.00%)	0.000830056	0.664435068 Hartree
68	RY(1)H5 s(100.00%)	0.000881847	0.658929565 Hartree
69	RY(1)H6 s(100.00%)	0.003717132	0.678002843 Hartree
70	RY(1)C7 s(1.15%)p76.47(88.27%)d9.16(10.58%)	0.004044299	1.070366128 Hartree
71	RY(2)C7 s(26.39%)p2.05(54.07%)d0.74(19.54%)	0.002596357	1.208328043 Hartree
72	RY(3)C7 s(6.20%)p9.14(56.65%)d5.99(37.15%)	0.001118002	1.199456836 Hartree
73	RY(4)C7 s(1.27%)p36.14(45.94%)d41.53(52.79%)	0.000747472	1.476441110 Hartree
74	RY(5)C7 s(36.35%)p0.08(2.81%)d1.67(60.84%)	0.000325146	1.991113246 Hartree
75	RY(6)C7 s(1.92%)p6.86(13.17%)d44.22(84.91%)	0.000228300	1.869130217 Hartree
76	RY(7)C7 s(19.60%)p1.01(19.70%)d3.10(60.69%)	0.000067515	1.708356585 Hartree
77	RY(8)C7 s(17.28%)p0.29(4.94%)d4.50(77.78%)	0.000015401	2.046197041 Hartree
78	RY(9)C7 s(24.45%)p0.53(13.03%)d2.56(62.52%)	0.000011506	2.359641890 Hartree
79	RY(10)C7 s(65.29%)p0.03(1.88%)d0.50(32.83%)	0.000001642	3.505927073 Hartree
80	RY(1)H8 s(100.00%)	0.001386827	0.673823480 Hartree
81	RY(1)H9 s(100.00%)	0.004213224	0.680298439 Hartree
82	RY(1)C10 s(2.02%)p45.51(92.11%)d2.90(5.86%)	0.001970476	0.831767743 Hartree
83	RY(2)C10 s(0.08%)p99.99(81.10%)d99.99(18.82%)	0.001332273	0.959877089 Hartree
84	RY(3)C10 s(67.40%)p0.26(17.63%)d0.22(14.97%)	0.000178022	1.398577696 Hartree
85	RY(4)C10 s(21.17%)p3.54(74.86%)d0.19(3.97%)	0.000132086	1.063319235 Hartree
86	RY(5)C10 s(1.86%)p4.85(9.00%)d47.98(89.14%)	0.000064137	1.953928492 Hartree
87	RY(6)C10 s(1.87%)p2.87(5.37%)d49.55(92.76%)	0.000006108	1.987974092 Hartree
88	RY(7)C10 s(13.11%)p0.64(8.44%)d5.99(78.45%)	0.000007057	1.806745289 Hartree
89	RY(8)C10 s(15.40%)p0.36(5.59%)d5.13(79.01%)	0.000002741	2.046268355 Hartree
90	RY(9)C10 s(21.19%)p0.06(1.24%)d3.66(77.57%)	0.000000167	2.535236138 Hartree
91	RY(10)C10 s(55.90%)p0.09(4.97%)d0.70(39.13%)	0.000000857	3.077481565 Hartree
92	RY(1)H11 s(100.00%)	0.000793080	0.661967112 Hartree
93	RY(1)H12 s(100.00%)	0.000763842	0.705416379 Hartree
94	RY(1)H13 s(100.00%)	0.001636527	0.667746275 Hartree
95	RY(1)H14 s(100.00%)	0.000723402	0.699958612 Hartree
96	RY(1)H15 s(100.00%)	0.003793060	0.679848567 Hartree
97	RY(1)H16 s(100.00%)	0.000854232	0.661379899 Hartree

Natural Bond Orbitals

Display Range		- / 97
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	109	1.999994491	-10.195807245 Hartree
2	CR(1)N2	110	1.999998839	-14.318442267 Hartree
3	CR(1)C3	111	1.999994458	-10.196418149 Hartree
4	CR(1)C7	112	1.999994360	-10.202499261 Hartree
5	CR(1)C10	113	1.999994609	-10.171208317 Hartree
6	LP(1)N2	114	1.877359636	-0.240533797 Hartree
7	BD(1)C1-N2	115, 116	1.986046219	-0.598310649 Hartree
8	BD(1)C1-H14	117, 118	1.990918464	-0.468944922 Hartree
9	BD(1)C1-H15	119, 120	1.996369165	-0.464128530 Hartree
10	BD(1)C1-H16	121, 122	1.990634873	-0.467704759 Hartree
11	BD(1)N2-C3	123, 124	1.985797927	-0.598196884 Hartree
12	BD(1)N2-C7	125, 126	1.983524844	-0.595782020 Hartree
13	BD(1)C3-H4	127, 128	1.990812531	-0.468131418 Hartree
14	BD(1)C3-H5	129, 130	1.990963804	-0.467974899 Hartree
15	BD(1)C3-H6	131, 132	1.996541111	-0.464603133 Hartree
16	BD(1)C7-H8	133, 134	1.981521331	-0.460238903 Hartree
17	BD(1)C7-H9	135, 136	1.988089874	-0.457399722 Hartree
18	BD(1)C7-C10	137, 138	1.991166218	-0.511884194 Hartree
19	BD(1)C10-H11	139, 140	1.987137982	-0.457919489 Hartree
20	BD(1)C10-H12	141, 142	1.990704286	-0.459673323 Hartree
21	BD(1)C10-H13	143, 144	1.990453720	-0.454485653 Hartree
22	BD*(1)C1-N2		0.013245285	0.376936367 Hartree
23	BD*(1)C1-H14		0.009251474	0.468587000 Hartree
24	BD*(1)C1-H15		0.031932875	0.431626142 Hartree
25	BD*(1)C1-H16		0.008249868	0.461166898 Hartree
26	BD*(1)N2-C3		0.010585262	0.377513440 Hartree
27	BD*(1)N2-C7		0.023650436	0.375727392 Hartree
28	BD*(1)C3-H4		0.009130464	0.461434567 Hartree
29	BD*(1)C3-H5		0.008974594	0.461286635 Hartree
30	BD*(1)C3-H6		0.031856706	0.432959787 Hartree
31	BD*(1)C7-H8		0.013874932	0.461393795 Hartree
32	BD*(1)C7-H9		0.036437000	0.435764920 Hartree
33	BD*(1)C7-C10		0.010656234	0.400035948 Hartree
34	BD*(1)C10-H11		0.004048284	0.460067582 Hartree
35	BD*(1)C10-H12		0.008021380	0.460220333 Hartree
36	BD*(1)C10-H13		0.008249819	0.465454487 Hartree
37	RY(1)C1	145	0.002755471	0.964844677 Hartree
38	RY(2)C1	146	0.002447729	1.274078676 Hartree
39	RY(3)C1	147	0.000902011	0.995046541 Hartree
40	RY(4)C1	148	0.000499364	1.444567023 Hartree
41	RY(5)C1	149	0.000047310	1.836180802 Hartree
42	RY(6)C1	150	0.000028923	1.778350099 Hartree
43	RY(7)C1	151	0.000008383	2.016134570 Hartree
44	RY(8)C1	152	0.000007238	1.758792898 Hartree
45	RY(9)C1	153	0.000003769	1.700300310 Hartree
46	RY(10)C1	154	0.000000648	4.056703510 Hartree
47	RY(1)N2	155	0.005504752	0.904596445 Hartree
48	RY(2)N2	156	0.000969824	1.484286899 Hartree
49	RY(3)N2	157	0.000675410	1.603176272 Hartree
50	RY(4)N2	158	0.000321430	1.981355147 Hartree
51	RY(5)N2	159	0.000296266	1.934118628 Hartree
52	RY(6)N2	160	0.000246946	1.997465694 Hartree
53	RY(7)N2	161	0.000107591	1.954371523 Hartree
54	RY(8)N2	162	0.000049846	1.868916231 Hartree
55	RY(9)N2	163	0.000006494	3.519526529 Hartree
56	RY(10)N2	164	0.000002835	2.183678621 Hartree
57	RY(1)C3	165	0.002891293	0.980279642 Hartree
58	RY(2)C3	166	0.002259829	1.322063032 Hartree
59	RY(3)C3	167	0.000858930	1.186872816 Hartree
60	RY(4)C3	168	0.000409616	1.222183266 Hartree
61	RY(5)C3	169	0.000033652	1.603806488 Hartree
62	RY(6)C3	170	0.000026569	1.843151572 Hartree
63	RY(7)C3	171	0.000008464	1.956306740 Hartree
64	RY(8)C3	172	0.000001590	1.870892338 Hartree
65	RY(9)C3	173	0.000001286	2.033943421 Hartree
66	RY(10)C3	174	0.000000384	3.810091370 Hartree
67	RY(1)H4	175	0.000830056	0.664435068 Hartree
68	RY(1)H5	176	0.000881847	0.658929565 Hartree
69	RY(1)H6	177	0.003717132	0.678002843 Hartree
70	RY(1)C7	178	0.004044299	1.070366128 Hartree
71	RY(2)C7	179	0.002596357	1.208328043 Hartree
72	RY(3)C7	180	0.001118002	1.199456836 Hartree
73	RY(4)C7	181	0.000747472	1.476441110 Hartree
74	RY(5)C7	182	0.000325146	1.991113246 Hartree
75	RY(6)C7	183	0.000228300	1.869130217 Hartree
76	RY(7)C7	184	0.000067515	1.708356585 Hartree
77	RY(8)C7	185	0.000015401	2.046197041 Hartree
78	RY(9)C7	186	0.000011506	2.359641890 Hartree
79	RY(10)C7	187	0.000001642	3.505927073 Hartree
80	RY(1)H8	188	0.001386827	0.673823480 Hartree
81	RY(1)H9	189	0.004213224	0.680298439 Hartree
82	RY(1)C10	190	0.001970476	0.831767743 Hartree
83	RY(2)C10	191	0.001332273	0.959877089 Hartree
84	RY(3)C10	192	0.000178022	1.398577696 Hartree
85	RY(4)C10	193	0.000132086	1.063319235 Hartree
86	RY(5)C10	194	0.000064137	1.953928492 Hartree
87	RY(6)C10	195	0.000006108	1.987974092 Hartree
88	RY(7)C10	196	0.000007057	1.806745289 Hartree
89	RY(8)C10	197	0.000002741	2.046268355 Hartree
90	RY(9)C10	198	0.000000167	2.535236138 Hartree
91	RY(10)C10	199	0.000000857	3.077481565 Hartree
92	RY(1)H11	200	0.000793080	0.661967112 Hartree
93	RY(1)H12	201	0.000763842	0.705416379 Hartree
94	RY(1)H13	202	0.001636527	0.667746275 Hartree
95	RY(1)H14	203	0.000723402	0.699958612 Hartree
96	RY(1)H15	204	0.003793060	0.679848567 Hartree
97	RY(1)H16	205	0.000854232	0.661379899 Hartree

Quote

QED = W**5 (WHICH WAS WHAT WE WANTED)

WebMO Job Summary

226470: C4H11N ethyldimethylamine, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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