WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H4O2
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-229.081786788 Hartree
Dipole Moment	1.5786 Debye
Server	batch (260548)
CPU time	22.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.515324
2	C	0.555831
3	O	-0.556209
4	H	0.408387
5	O	-0.450746
6	H	0.186227
7	H	0.185918
8	H	0.185918

Molecular Orbitals

Display Range		- / 68
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.19566 Hartree
2	-	2	-19.13906 Hartree
3	-	2	-10.32364 Hartree
4	-	2	-10.20059 Hartree
5	-	2	-1.10413 Hartree
6	-	2	-1.01392 Hartree
7	-	2	-0.75835 Hartree
8	-	2	-0.60950 Hartree
9	-	2	-0.48839 Hartree
10	-	2	-0.47479 Hartree
11	-	2	-0.46708 Hartree
12	-	2	-0.41243 Hartree
13	-	2	-0.39321 Hartree
14	-	2	-0.39197 Hartree
15	-	2	-0.31842 Hartree
16	-	2	-0.27542 Hartree
17	-	0	0.00979 Hartree
18	-	0	0.07428 Hartree
19	-	0	0.11543 Hartree
20	-	0	0.15615 Hartree
21	-	0	0.16980 Hartree
22	-	0	0.21389 Hartree
23	-	0	0.28870 Hartree
24	-	0	0.33190 Hartree
25	-	0	0.52252 Hartree
26	-	0	0.54094 Hartree
27	-	0	0.58308 Hartree
28	-	0	0.60385 Hartree
29	-	0	0.62031 Hartree
30	-	0	0.67078 Hartree
31	-	0	0.76110 Hartree
32	-	0	0.78798 Hartree
33	-	0	0.84539 Hartree
34	-	0	0.85657 Hartree
35	-	0	0.88992 Hartree
36	-	0	0.92982 Hartree
37	-	0	0.93348 Hartree
38	-	0	0.96983 Hartree
39	-	0	1.03403 Hartree
40	-	0	1.06733 Hartree
41	-	0	1.08910 Hartree
42	-	0	1.33329 Hartree
43	-	0	1.37581 Hartree
44	-	0	1.40080 Hartree
45	-	0	1.48757 Hartree
46	-	0	1.57542 Hartree
47	-	0	1.71397 Hartree
48	-	0	1.73758 Hartree
49	-	0	1.79818 Hartree
50	-	0	1.80195 Hartree
51	-	0	1.83971 Hartree
52	-	0	1.89525 Hartree
53	-	0	1.97666 Hartree
54	-	0	2.04433 Hartree
55	-	0	2.18809 Hartree
56	-	0	2.21128 Hartree
57	-	0	2.31623 Hartree
58	-	0	2.43725 Hartree
59	-	0	2.45780 Hartree
60	-	0	2.64013 Hartree
61	-	0	2.68709 Hartree
62	-	0	2.81050 Hartree
63	-	0	2.95240 Hartree
64	-	0	3.06368 Hartree
65	-	0	3.78760 Hartree
66	-	0	4.01774 Hartree
67	-	0	4.14425 Hartree
68	-	0	4.43016 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.78808
2	C	0.82508
3	O	-0.71884
4	H	0.49682
5	O	-0.59636
6	H	0.25977
7	H	0.26080
8	H	0.26080

Natural Atomic Orbitals

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994322	-10.200551901 Hartree
2	C1 Val(2s)	1.145722780	-0.221339341 Hartree
3	C1 Ryd(3s)	0.000280827	1.381679639 Hartree
4	C1 Ryd(4s)	0.000021515	4.127148092 Hartree
5	C1 Val(2p)	1.188175067	-0.099838293 Hartree
6	C1 Ryd(3p)	0.001540994	0.607268593 Hartree
7	C1 Val(2p)	1.189582056	-0.099412872 Hartree
8	C1 Ryd(3p)	0.001133753	0.601141050 Hartree
9	C1 Val(2p)	1.257155047	-0.109668838 Hartree
10	C1 Ryd(3p)	0.000215818	0.614032878 Hartree
11	C1 Ryd(3d)	0.001289295	2.184797726 Hartree
12	C1 Ryd(3d)	0.000244306	1.750261911 Hartree
13	C1 Ryd(3d)	0.001247576	2.142869460 Hartree
14	C1 Ryd(3d)	0.000502108	1.995492059 Hartree
15	C1 Ryd(3d)	0.000974626	2.082846552 Hartree
16	C2 Cor(1s)	1.999996178	-10.323610522 Hartree
17	C2 Val(2s)	0.794923445	-0.119537390 Hartree
18	C2 Ryd(3s)	0.003916718	1.485167493 Hartree
19	C2 Ryd(4s)	0.000330687	3.194703658 Hartree
20	C2 Val(2p)	0.785371334	-0.013785526 Hartree
21	C2 Ryd(3p)	0.007157529	0.699771454 Hartree
22	C2 Val(2p)	0.791275752	0.053790977 Hartree
23	C2 Ryd(3p)	0.020351899	0.698668328 Hartree
24	C2 Val(2p)	0.758635823	-0.128168830 Hartree
25	C2 Ryd(3p)	0.001939594	0.565699443 Hartree
26	C2 Ryd(3d)	0.004106684	2.570654724 Hartree
27	C2 Ryd(3d)	0.001410950	1.935569363 Hartree
28	C2 Ryd(3d)	0.002413581	2.119636791 Hartree
29	C2 Ryd(3d)	0.002663049	2.412976711 Hartree
30	C2 Ryd(3d)	0.000429381	2.279824109 Hartree
31	O3 Cor(1s)	1.999997899	-19.195611803 Hartree
32	O3 Val(2s)	1.696594077	-0.766504445 Hartree
33	O3 Ryd(3s)	0.001278271	1.676341077 Hartree
34	O3 Ryd(4s)	0.000073518	3.677120389 Hartree
35	O3 Val(2p)	1.456469734	-0.314065205 Hartree
36	O3 Ryd(3p)	0.001483154	1.137185455 Hartree
37	O3 Val(2p)	1.730828384	-0.341034113 Hartree
38	O3 Ryd(3p)	0.000831019	1.146952978 Hartree
39	O3 Val(2p)	1.820807504	-0.329497916 Hartree
40	O3 Ryd(3p)	0.000717563	0.947424302 Hartree
41	O3 Ryd(3d)	0.002992664	2.368230508 Hartree
42	O3 Ryd(3d)	0.000549521	1.866312894 Hartree
43	O3 Ryd(3d)	0.002047878	1.755906751 Hartree
44	O3 Ryd(3d)	0.002278209	2.124242248 Hartree
45	O3 Ryd(3d)	0.001893393	2.110393119 Hartree
46	H4 Val(1s)	0.499706376	0.116096160 Hartree
47	H4 Ryd(2s)	0.003470468	0.645495687 Hartree
48	O5 Cor(1s)	1.999997890	-19.138949068 Hartree
49	O5 Val(2s)	1.706435380	-0.669584410 Hartree
50	O5 Ryd(3s)	0.000536811	1.872909951 Hartree
51	O5 Ryd(4s)	0.000055834	3.536556120 Hartree
52	O5 Val(2p)	1.835542288	-0.257333023 Hartree
53	O5 Ryd(3p)	0.002003054	1.133785502 Hartree
54	O5 Val(2p)	1.597974339	-0.283039310 Hartree
55	O5 Ryd(3p)	0.000264604	1.293303437 Hartree
56	O5 Val(2p)	1.438683336	-0.244520547 Hartree
57	O5 Ryd(3p)	0.000433937	1.017604282 Hartree
58	O5 Ryd(3d)	0.004133021	2.143156109 Hartree
59	O5 Ryd(3d)	0.000143259	1.820281871 Hartree
60	O5 Ryd(3d)	0.004185524	1.994222469 Hartree
61	O5 Ryd(3d)	0.004587966	2.384652113 Hartree
62	O5 Ryd(3d)	0.001384073	2.026880096 Hartree
63	H6 Val(1s)	0.739367115	0.100103547 Hartree
64	H6 Ryd(2s)	0.000858251	0.637504985 Hartree
65	H7 Val(1s)	0.738425240	0.084265314 Hartree
66	H7 Ryd(2s)	0.000770256	0.637510662 Hartree
67	H8 Val(1s)	0.738425240	0.084265314 Hartree
68	H8 Ryd(2s)	0.000770256	0.637510662 Hartree

Natural Hybrid Orbitals

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994322	-10.200551901 Hartree
2	CR(1)C2 s(100.00%)	1.999996178	-10.323610522 Hartree
3	CR(1)O3 s(100.00%)	1.999997899	-19.195611803 Hartree
4	CR(1)O5 s(100.00%)	1.999997890	-19.138949068 Hartree
5	LP(1)O3 s(45.64%)p1.19(54.28%)d0.00(0.08%)	1.978483228	-0.539258779 Hartree
6	LP(2)O3 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.823482930	-0.331371185 Hartree
7	LP(1)O5 s(58.47%)p0.71(41.48%)d0.00(0.05%)	1.976047173	-0.549520711 Hartree
8	LP(2)O5 s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.846031600	-0.258670955 Hartree
9	BD(1)C1(C2) 1s(26.29%)p2.80(73.64%)d0.00(0.07%)	1.048852463	-0.106429791 Hartree
10	BD(1)C2(C1) 2s(39.32%)p1.54(60.62%)d0.00(0.06%)	0.993461910	-0.100309735 Hartree
11	BD(1)C1(H6) 1s(25.21%)p2.96(74.71%)d0.00(0.08%)	1.251317302	-0.132126628 Hartree
12	BD(1)H6(C1) 6s(100.00%)	0.739367108	0.100163748 Hartree
13	BD(1)C1(H7) 1s(24.25%)p3.12(75.67%)d0.00(0.08%)	1.242379775	-0.137220751 Hartree
14	BD(1)H7(C1) 7s(100.00%)	0.738424984	0.084610221 Hartree
15	BD(1)C1(H8) 1s(24.25%)p3.12(75.67%)d0.00(0.08%)	1.242379775	-0.137220751 Hartree
16	BD(1)H8(C1) 8s(100.00%)	0.738424984	0.084610221 Hartree
17	BD(1)C2(O3) 2s(26.58%)p2.75(73.18%)d0.01(0.24%)	0.690683235	-0.026059709 Hartree
18	BD(1)O3(C2) 3s(33.64%)p1.97(66.21%)d0.00(0.16%)	1.411538845	-0.449808234 Hartree
19	BD(1)C2(O5) 2s(34.08%)p1.93(65.76%)d0.00(0.16%)	0.692023372	0.089129712 Hartree
20	BD(1)O5(C2) 5s(41.51%)p1.40(58.13%)d0.01(0.37%)	1.328689263	-0.398931779 Hartree
21	BD(2)C2(O5) 2s(0.00%)p1.00(99.72%)d0.00(0.28%)	0.759630635	-0.125171605 Hartree
22	BD(2)O5(C2) 5s(0.00%)p1.00(99.70%)d0.00(0.30%)	1.442999393	-0.245048190 Hartree
23	BD(1)O3(H4) 3s(20.68%)p3.82(79.11%)d0.01(0.21%)	1.502558210	-0.430915910 Hartree
24	BD(1)H4(O3) 4s(100.00%)	0.499633273	0.124147333 Hartree
25	RY(1)C1 s(1.72%)p56.19(96.87%)d0.81(1.40%)	0.001936416	0.707411683 Hartree
26	RY(2)C1 s(29.74%)p1.61(47.88%)d0.75(22.38%)	0.000643587	1.137736962 Hartree
27	RY(3)C1 s(0.00%)p1.00(53.87%)d0.86(46.13%)	0.000328647	1.270936584 Hartree
28	RY(4)C1 s(35.55%)p0.27(9.48%)d1.55(54.97%)	0.000136660	1.817599983 Hartree
29	RY(5)C1 s(20.95%)p1.84(38.55%)d1.93(40.50%)	0.000047410	1.742310492 Hartree
30	RY(6)C1 s(0.00%)p1.00(22.90%)d3.37(77.10%)	0.000038006	1.683599044 Hartree
31	RY(7)C1 s(28.99%)p0.09(2.60%)d2.36(68.41%)	0.000022137	2.552836237 Hartree
32	RY(8)C1 s(14.27%)p0.08(1.18%)d5.92(84.55%)	0.000003583	2.043016190 Hartree
33	RY(9)C1 s(68.78%)p0.05(3.63%)d0.40(27.59%)	0.000000007	2.966900266 Hartree
34	RY(10)C1 s(0.00%)p1.00(23.33%)d3.29(76.67%)	0.000000000	1.547929096 Hartree
35	RY(1)C2 s(5.90%)p15.86(93.56%)d0.09(0.54%)	0.020852968	0.698725718 Hartree
36	RY(2)C2 s(7.71%)p6.84(52.74%)d5.13(39.55%)	0.009723903	1.399494056 Hartree
37	RY(3)C2 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.003251379	2.113576569 Hartree
38	RY(4)C2 s(25.42%)p0.64(16.39%)d2.29(58.19%)	0.002349664	2.164299673 Hartree
39	RY(5)C2 s(0.00%)p1.00(65.65%)d0.52(34.35%)	0.001517934	1.029426958 Hartree
40	RY(6)C2 s(1.42%)p4.15(5.88%)d65.32(92.70%)	0.001107492	2.273326164 Hartree
41	RY(7)C2 s(87.43%)p0.09(7.52%)d0.06(5.05%)	0.000244648	3.528485482 Hartree
42	RY(8)C2 s(63.15%)p0.34(21.29%)d0.25(15.56%)	0.000079120	1.039313395 Hartree
43	RY(9)C2 s(0.00%)p1.00(34.41%)d1.91(65.59%)	0.000000000	1.474904845 Hartree
44	RY(10)C2 s(8.99%)p0.34(3.06%)d9.79(87.96%)	0.000000168	2.195829783 Hartree
45	RY(1)O3 s(62.29%)p0.56(34.81%)d0.05(2.89%)	0.001511839	1.502485778 Hartree
46	RY(2)O3 s(0.00%)p1.00(90.68%)d0.10(9.32%)	0.000622098	0.991819103 Hartree
47	RY(3)O3 s(23.63%)p2.35(55.45%)d0.88(20.91%)	0.000560561	1.528150896 Hartree
48	RY(4)O3 s(19.78%)p3.52(69.61%)d0.54(10.62%)	0.000047661	1.268371262 Hartree
49	RY(5)O3 s(5.04%)p5.14(25.90%)d13.70(69.06%)	0.000016519	2.112469419 Hartree
50	RY(6)O3 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000017438	1.745115614 Hartree
51	RY(7)O3 s(36.16%)p0.12(4.25%)d1.65(59.60%)	0.000005051	2.513973185 Hartree
52	RY(8)O3 s(44.24%)p0.19(8.36%)d1.07(47.40%)	0.000000374	2.838407076 Hartree
53	RY(9)O3 s(0.00%)p1.00(9.22%)d9.85(90.78%)	0.000000000	1.834582500 Hartree
54	RY(10)O3 s(8.90%)p0.23(2.03%)d10.01(89.08%)	0.000000134	2.474987318 Hartree
55	RY(1)H4 s(100.00%)	0.003543570	0.637444515 Hartree
56	RY(1)O5 s(4.52%)p20.97(94.86%)d0.14(0.62%)	0.001918183	1.204956021 Hartree
57	RY(2)O5 s(0.00%)p1.00(95.10%)d0.05(4.90%)	0.000437216	1.040446707 Hartree
58	RY(3)O5 s(5.21%)p14.20(73.99%)d3.99(20.81%)	0.000106786	1.510147400 Hartree
59	RY(4)O5 s(61.92%)p0.02(1.23%)d0.60(36.85%)	0.000088892	2.672792352 Hartree
60	RY(5)O5 s(27.16%)p0.35(9.60%)d2.33(63.24%)	0.000025927	2.159604543 Hartree
61	RY(6)O5 s(0.00%)p1.00(2.84%)d34.17(97.16%)	0.000009447	1.801614256 Hartree
62	RY(7)O5 s(70.19%)p0.14(9.95%)d0.28(19.86%)	0.000007820	1.770470507 Hartree
63	RY(8)O5 s(12.65%)p0.32(4.06%)d6.58(83.29%)	0.000001723	2.249392627 Hartree
64	RY(9)O5 s(0.00%)p1.00(2.36%)d41.32(97.64%)	0.000000000	1.990575303 Hartree
65	RY(10)O5 s(18.37%)p0.38(6.93%)d4.07(74.70%)	0.000000004	2.821046579 Hartree
66	RY(1)H6 s(100.00%)	0.000858259	0.637444784 Hartree
67	RY(1)H7 s(100.00%)	0.000770511	0.637165754 Hartree
68	RY(1)H8 s(100.00%)	0.000770511	0.637165754 Hartree

Natural Bond Orbitals

Display Range		- / 68
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994322	-10.200551901 Hartree
2	CR(1)C2	2	1.999996178	-10.323610522 Hartree
3	CR(1)O3	3	1.999997899	-19.195611803 Hartree
4	CR(1)O5	4	1.999997890	-19.138949068 Hartree
5	LP(1)O3	5	1.978483228	-0.539258779 Hartree
6	LP(2)O3	6	1.823482930	-0.331371185 Hartree
7	LP(1)O5	7	1.976047173	-0.549520711 Hartree
8	LP(2)O5	8	1.846031600	-0.258670955 Hartree
9	BD(1)C1-C2	9, 10	1.986500384	-0.585080603 Hartree
10	BD(1)C1-H6	11, 12	1.986916901	-0.486731287 Hartree
11	BD(1)C1-H7	13, 14	1.975480335	-0.489055230 Hartree
12	BD(1)C1-H8	15, 16	1.975480335	-0.489055230 Hartree
13	BD(1)C2-O3	17, 18	1.996464713	-0.823567389 Hartree
14	BD(1)C2-O5	19, 20	1.998276669	-0.921751345 Hartree
15	BD(2)C2-O5	21, 22	1.991975004	-0.381261051 Hartree
16	BD(1)O3-H4	23, 24	1.987110429	-0.698958723 Hartree
17	BD*(1)C1-C2		0.055813989	0.378341077 Hartree
18	BD*(1)C1-H6		0.003767509	0.454768406 Hartree
19	BD*(1)C1-H7		0.005324425	0.436444701 Hartree
20	BD*(1)C1-H8		0.005324425	0.436444701 Hartree
21	BD*(1)C2-O3		0.105757367	0.347699445 Hartree
22	BD*(1)C2-O5		0.022435966	0.611949279 Hartree
23	BD*(2)C2-O5		0.210655023	0.011041256 Hartree
24	BD*(1)O3-H4		0.015081054	0.392190146 Hartree
25	RY(1)C1	25	0.001936416	0.707411683 Hartree
26	RY(2)C1	26	0.000643587	1.137736962 Hartree
27	RY(3)C1	27	0.000328647	1.270936584 Hartree
28	RY(4)C1	28	0.000136660	1.817599983 Hartree
29	RY(5)C1	29	0.000047410	1.742310492 Hartree
30	RY(6)C1	30	0.000038006	1.683599044 Hartree
31	RY(7)C1	31	0.000022137	2.552836237 Hartree
32	RY(8)C1	32	0.000003583	2.043016190 Hartree
33	RY(9)C1	33	0.000000007	2.966900266 Hartree
34	RY(10)C1	34	0.000000000	1.547929096 Hartree
35	RY(1)C2	35	0.020852968	0.698725718 Hartree
36	RY(2)C2	36	0.009723903	1.399494056 Hartree
37	RY(3)C2	37	0.003251379	2.113576569 Hartree
38	RY(4)C2	38	0.002349664	2.164299673 Hartree
39	RY(5)C2	39	0.001517934	1.029426958 Hartree
40	RY(6)C2	40	0.001107492	2.273326164 Hartree
41	RY(7)C2	41	0.000244648	3.528485482 Hartree
42	RY(8)C2	42	0.000079120	1.039313395 Hartree
43	RY(9)C2	43	0.000000000	1.474904845 Hartree
44	RY(10)C2	44	0.000000168	2.195829783 Hartree
45	RY(1)O3	45	0.001511839	1.502485778 Hartree
46	RY(2)O3	46	0.000622098	0.991819103 Hartree
47	RY(3)O3	47	0.000560561	1.528150896 Hartree
48	RY(4)O3	48	0.000047661	1.268371262 Hartree
49	RY(5)O3	49	0.000016519	2.112469419 Hartree
50	RY(6)O3	50	0.000017438	1.745115614 Hartree
51	RY(7)O3	51	0.000005051	2.513973185 Hartree
52	RY(8)O3	52	0.000000374	2.838407076 Hartree
53	RY(9)O3	53	0.000000000	1.834582500 Hartree
54	RY(10)O3	54	0.000000134	2.474987318 Hartree
55	RY(1)H4	55	0.003543570	0.637444515 Hartree
56	RY(1)O5	56	0.001918183	1.204956021 Hartree
57	RY(2)O5	57	0.000437216	1.040446707 Hartree
58	RY(3)O5	58	0.000106786	1.510147400 Hartree
59	RY(4)O5	59	0.000088892	2.672792352 Hartree
60	RY(5)O5	60	0.000025927	2.159604543 Hartree
61	RY(6)O5	61	0.000009447	1.801614256 Hartree
62	RY(7)O5	62	0.000007820	1.770470507 Hartree
63	RY(8)O5	63	0.000001723	2.249392627 Hartree
64	RY(9)O5	64	0.000000000	1.990575303 Hartree
65	RY(10)O5	65	0.000000004	2.821046579 Hartree
66	RY(1)H6	66	0.000858259	0.637444784 Hartree
67	RY(1)H7	67	0.000770511	0.637165754 Hartree
68	RY(1)H8	68	0.000770511	0.637165754 Hartree

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