WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	N₂(1-,2)
Symmetry	D*H
Basis	6-31G(d)
UB3LYP Energy	-109.428194839 Hartree
Dipole Moment	0.0000 Debye
Server	batch (331982)
CPU time	1.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	49.9257305	1.66534311213
c	49.9257305	1.66534311213

Partial Charges

Atom	Symbol	Charge
1	N	-0.500000
2	N	-0.500000

Molecular Orbitals

Display Range		- / 60
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	1	-14.02188 Hartree
2	SGU	1	-14.02120 Hartree
3	SGG	1	-0.66006 Hartree
4	SGU	1	-0.20654 Hartree
5	PIU	1	-0.07141 Hartree
6	PIU	1	-0.04938 Hartree
7	SGG	1	-0.03991 Hartree
8	PIG	1	0.21480 Hartree
9	PIG	0	0.31002 Hartree
10	SGU	0	0.67786 Hartree
11	SGG	0	0.95807 Hartree
12	PIU	0	0.95849 Hartree
13	PIU	0	0.96525 Hartree
14	SGG	0	0.96666 Hartree
15	SGU	0	1.05593 Hartree
16	PIG	0	1.05655 Hartree
17	PIG	0	1.07299 Hartree
18	SGU	0	1.48995 Hartree
19	DLTG	0	1.86496 Hartree
20	PIU	0	1.86656 Hartree
21	DLTG	0	1.86672 Hartree
22	PIU	0	1.86725 Hartree
23	DLTU	0	2.25914 Hartree
24	DLTU	0	2.26131 Hartree
25	SGG	0	2.68445 Hartree
26	PIG	0	2.87597 Hartree
27	PIG	0	2.87813 Hartree
28	SGU	0	3.07208 Hartree
29	SGG	0	3.64756 Hartree
30	SGU	0	3.90689 Hartree
31	SGG	1	-14.01187 Hartree
32	SGU	1	-14.01112 Hartree
33	SGG	1	-0.63950 Hartree
34	SGU	1	-0.17101 Hartree
35	PIU	1	-0.03966 Hartree
36	SGG	1	-0.02287 Hartree
37	PIU	1	-0.00536 Hartree
38	PIG	0	0.32289 Hartree
39	PIG	0	0.35832 Hartree
40	SGU	0	0.69139 Hartree
41	SGG	0	0.96138 Hartree
42	PIU	0	0.97162 Hartree
43	SGG	0	0.97923 Hartree
44	PIU	0	0.99680 Hartree
45	SGU	0	1.06924 Hartree
46	PIG	0	1.08141 Hartree
47	PIG	0	1.10705 Hartree
48	SGU	0	1.50856 Hartree
49	PIU	0	1.87087 Hartree
50	DLTG	0	1.89581 Hartree
51	DLTG	0	1.89592 Hartree
52	PIU	0	1.90007 Hartree
53	DLTU	0	2.29913 Hartree
54	DLTU	0	2.29915 Hartree
55	SGG	0	2.70260 Hartree
56	PIG	0	2.88385 Hartree
57	PIG	0	2.91423 Hartree
58	SGU	0	3.08436 Hartree
59	SGG	0	3.66755 Hartree
60	SGU	0	3.92805 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	-0.50000
2	N	-0.50000

Natural Population Analysis

Atom	Symbol	Charge
1	N	0.00000
2	N	0.00000

Natural Atomic Orbitals

Display Range		- / 30
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	0.999999218	-14.021493268 Hartree
2	N1 Val(2s)	0.830084235	-0.164362492 Hartree
3	N1 Ryd(3s)	0.010374023	1.214863184 Hartree
4	N1 Ryd(4s)	0.000002859	3.686807907 Hartree
5	N1 Val(2p)	0.990630485	0.080619792 Hartree
6	N1 Ryd(3p)	0.008386822	1.008692850 Hartree
7	N1 Val(2p)	0.498626573	0.142855656 Hartree
8	N1 Ryd(3p)	0.000021697	1.018288588 Hartree
9	N1 Val(2p)	0.653706986	0.202855770 Hartree
10	N1 Ryd(3p)	0.003875355	1.008482920 Hartree
11	N1 Ryd(3d)	0.000000000	2.062051356 Hartree
12	N1 Ryd(3d)	0.000982693	2.361167847 Hartree
13	N1 Ryd(3d)	0.001351730	2.360984390 Hartree
14	N1 Ryd(3d)	0.000009937	2.064001413 Hartree
15	N1 Ryd(3d)	0.001947388	2.827793207 Hartree
16	N2 Cor(1s)	0.999999218	-14.021493268 Hartree
17	N2 Val(2s)	0.830084235	-0.164362492 Hartree
18	N2 Ryd(3s)	0.010374023	1.214863184 Hartree
19	N2 Ryd(4s)	0.000002859	3.686807907 Hartree
20	N2 Val(2p)	0.990630485	0.080619792 Hartree
21	N2 Ryd(3p)	0.008386822	1.008692850 Hartree
22	N2 Val(2p)	0.498626573	0.142855656 Hartree
23	N2 Ryd(3p)	0.000021697	1.018288588 Hartree
24	N2 Val(2p)	0.653706986	0.202855770 Hartree
25	N2 Ryd(3p)	0.003875355	1.008482920 Hartree
26	N2 Ryd(3d)	0.000000000	2.062051356 Hartree
27	N2 Ryd(3d)	0.000982693	2.361167847 Hartree
28	N2 Ryd(3d)	0.001351730	2.360984390 Hartree
29	N2 Ryd(3d)	0.000009937	2.064001413 Hartree
30	N2 Ryd(3d)	0.001947388	2.827793207 Hartree

Natural Hybrid Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	0.999999218	-14.021493268 Hartree
2	CR(1)N2 s(100.00%)	0.999999218	-14.021493268 Hartree
3	LP(1)N1 s(66.86%)p0.50(33.10%)d0.00(0.04%)	0.998067102	-0.177706777 Hartree
4	LP(2)N1 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.993391351	0.078657751 Hartree
5	LP(1)N2 s(66.86%)p0.50(33.10%)d0.00(0.04%)	0.998067102	-0.177706777 Hartree
6	LP(2)N2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.993391351	0.078657751 Hartree
7	BD(1)N1(N2) 1s(34.42%)p1.90(65.28%)d0.01(0.30%)	0.500000131	0.250859647 Hartree
8	BD(1)N2(N1) 2s(34.42%)p1.90(65.28%)d0.01(0.30%)	0.500000131	0.250859647 Hartree
9	BD(2)N1(N2) 1s(0.00%)p1.00(99.73%)d0.00(0.27%)	0.500000000	0.145966350 Hartree
10	BD(2)N2(N1) 2s(0.00%)p1.00(99.73%)d0.00(0.27%)	0.500000000	0.145966350 Hartree
11	RY(1)N1 s(0.00%)p1.00(89.13%)d0.12(10.87%)	0.006608649	1.118392287 Hartree
12	RY(2)N1 s(54.39%)p0.82(44.68%)d0.02(0.93%)	0.001933154	1.124088251 Hartree
13	RY(3)N1 s(87.59%)p0.02(1.81%)d0.12(10.59%)	0.000000000	3.619677708 Hartree
14	RY(4)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.017498451 Hartree
15	RY(5)N1 s(28.07%)p0.83(23.16%)d1.74(48.77%)	0.000000293	2.040893883 Hartree
16	RY(6)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.062051356 Hartree
17	RY(7)N1 s(0.00%)p1.00(10.90%)d8.18(89.10%)	0.000000000	2.253430451 Hartree
18	RY(8)N1 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000000000	2.358663833 Hartree
19	RY(9)N1 s(4.93%)p1.50(7.41%)d17.78(87.66%)	0.000000000	1.932736637 Hartree
20	RY(10)N1 s(23.74%)p1.03(24.56%)d2.18(51.70%)	0.000000102	2.049892560 Hartree
21	RY(1)N2 s(0.00%)p1.00(89.13%)d0.12(10.87%)	0.006608649	1.118392287 Hartree
22	RY(2)N2 s(54.39%)p0.82(44.68%)d0.02(0.93%)	0.001933154	1.124088251 Hartree
23	RY(3)N2 s(87.59%)p0.02(1.81%)d0.12(10.59%)	0.000000000	3.619677710 Hartree
24	RY(4)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.017498451 Hartree
25	RY(5)N2 s(28.07%)p0.83(23.16%)d1.74(48.77%)	0.000000293	2.040893873 Hartree
26	RY(6)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.062051356 Hartree
27	RY(7)N2 s(0.00%)p1.00(10.90%)d8.18(89.10%)	0.000000000	2.253430451 Hartree
28	RY(8)N2 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000000000	2.358663833 Hartree
29	RY(9)N2 s(4.93%)p1.50(7.41%)d17.78(87.66%)	0.000000000	1.932736641 Hartree
30	RY(10)N2 s(23.74%)p1.03(24.56%)d2.18(51.70%)	0.000000102	2.049892564 Hartree
31	CR(1)N1 s(100.00%)	0.999999137	-14.011431048 Hartree
32	CR(1)N2 s(100.00%)	0.999999137	-14.011431048 Hartree
33	LP(1)N1 s(66.86%)p0.50(33.10%)d0.00(0.04%)	0.997566032	-0.142931499 Hartree
34	LP(2)N1 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.997566032	-0.142931499 Hartree
35	LP(1)N2 s(66.86%)p0.50(33.10%)d0.00(0.04%)	0.500000015	0.264761337 Hartree
36	LP(2)N2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.500000015	0.264761337 Hartree
37	BD(1)N1(N2) 1s(34.42%)p1.90(65.28%)d0.01(0.30%)	0.500000000	0.193113154 Hartree
38	BD(1)N2(N1) 2s(34.42%)p1.90(65.28%)d0.01(0.30%)	0.500000000	0.193113154 Hartree
39	BD(2)N1(N2) 1s(0.00%)p1.00(99.73%)d0.00(0.27%)	0.500000000	0.157635979 Hartree
40	BD(2)N2(N1) 2s(0.00%)p1.00(99.73%)d0.00(0.27%)	0.500000000	0.157635979 Hartree
41	RY(1)N1 s(0.00%)p1.00(89.13%)d0.12(10.87%)	0.002434120	1.134536035 Hartree
42	RY(2)N1 s(54.39%)p0.82(44.68%)d0.02(0.93%)	0.000000000	3.306735806 Hartree
43	RY(3)N1 s(87.59%)p0.02(1.81%)d0.12(10.59%)	0.000000000	1.050345782 Hartree
44	RY(4)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.024992273 Hartree
45	RY(5)N1 s(28.07%)p0.83(23.16%)d1.74(48.77%)	0.000000635	2.102828138 Hartree
46	RY(6)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.097521425 Hartree
47	RY(7)N1 s(0.00%)p1.00(10.90%)d8.18(89.10%)	0.000000000	2.392093231 Hartree
48	RY(8)N1 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000000000	2.362858882 Hartree
49	RY(9)N1 s(4.93%)p1.50(7.41%)d17.78(87.66%)	0.000000000	2.037169952 Hartree
50	RY(10)N1 s(23.74%)p1.03(24.56%)d2.18(51.70%)	0.000000061	2.273814596 Hartree
51	RY(1)N2 s(0.00%)p1.00(89.13%)d0.12(10.87%)	0.002434120	1.134536035 Hartree
52	RY(2)N2 s(54.39%)p0.82(44.68%)d0.02(0.93%)	0.000000000	3.306735831 Hartree
53	RY(3)N2 s(87.59%)p0.02(1.81%)d0.12(10.59%)	0.000000000	1.050345782 Hartree
54	RY(4)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.024992273 Hartree
55	RY(5)N2 s(28.07%)p0.83(23.16%)d1.74(48.77%)	0.000000635	2.102828136 Hartree
56	RY(6)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.097521425 Hartree
57	RY(7)N2 s(0.00%)p1.00(10.90%)d8.18(89.10%)	0.000000000	2.392093231 Hartree
58	RY(8)N2 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000000000	2.362858882 Hartree
59	RY(9)N2 s(4.93%)p1.50(7.41%)d17.78(87.66%)	0.000000000	2.037169954 Hartree
60	RY(10)N2 s(23.74%)p1.03(24.56%)d2.18(51.70%)	0.000000061	2.273814569 Hartree

Natural Bond Orbitals

Display Range		- / 60
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	1	0.999999218	-14.021493268 Hartree
2	CR(1)N2	2	0.999999218	-14.021493268 Hartree
3	LP(1)N1	3	0.998067102	-0.177706777 Hartree
4	LP(2)N1	4	0.993391351	0.078657751 Hartree
5	LP(1)N2	5	0.998067102	-0.177706777 Hartree
6	LP(2)N2	6	0.993391351	0.078657751 Hartree
7	BD(1)N1-N2	7, 8	1.000000000	-0.546106942 Hartree
8	BD(2)N1-N2	9, 10	1.000000000	-0.049383263 Hartree
9	BD*(1)N1-N2		0.000000262	1.047826236 Hartree
10	BD*(2)N1-N2		0.000000000	0.341315964 Hartree
11	RY(1)N1	11	0.006608649	1.118392287 Hartree
12	RY(2)N1	12	0.001933154	1.124088251 Hartree
13	RY(3)N1	13	0.000000000	3.619677708 Hartree
14	RY(4)N1	14	0.000000000	1.017498451 Hartree
15	RY(5)N1	15	0.000000293	2.040893883 Hartree
16	RY(6)N1	16	0.000000000	2.062051356 Hartree
17	RY(7)N1	17	0.000000000	2.253430451 Hartree
18	RY(8)N1	18	0.000000000	2.358663833 Hartree
19	RY(9)N1	19	0.000000000	1.932736637 Hartree
20	RY(10)N1	20	0.000000102	2.049892560 Hartree
21	RY(1)N2	21	0.006608649	1.118392287 Hartree
22	RY(2)N2	22	0.001933154	1.124088251 Hartree
23	RY(3)N2	23	0.000000000	3.619677710 Hartree
24	RY(4)N2	24	0.000000000	1.017498451 Hartree
25	RY(5)N2	25	0.000000293	2.040893873 Hartree
26	RY(6)N2	26	0.000000000	2.062051356 Hartree
27	RY(7)N2	27	0.000000000	2.253430451 Hartree
28	RY(8)N2	28	0.000000000	2.358663833 Hartree
29	RY(9)N2	29	0.000000000	1.932736641 Hartree
30	RY(10)N2	30	0.000000102	2.049892564 Hartree
31	CR(1)N1	31	0.999999137	-14.011431048 Hartree
32	CR(1)N2	32	0.999999137	-14.011431048 Hartree
33	LP(1)N1	33	0.997566032	-0.142931499 Hartree
34	LP(2)N1	34	0.997566032	-0.142931499 Hartree
35	LP(1)N2	35	1.000000000	-0.541363316 Hartree
36	LP(2)N2	36	1.000000000	-0.005360943 Hartree
37	BD(1)N1-N2	37, 38	1.000000000	-0.039664946 Hartree
38	BD(2)N1-N2	39, 40	0.000000030	1.070885990 Hartree
39	BD*(1)N1-N2		0.000000000	0.391587252 Hartree
40	BD*(2)N1-N2		0.000000000	0.354936904 Hartree
41	RY(1)N1	41	0.002434120	1.134536035 Hartree
42	RY(2)N1	42	0.000000000	3.306735806 Hartree
43	RY(3)N1	43	0.000000000	1.050345782 Hartree
44	RY(4)N1	44	0.000000000	1.024992273 Hartree
45	RY(5)N1	45	0.000000635	2.102828138 Hartree
46	RY(6)N1	46	0.000000000	2.097521425 Hartree
47	RY(7)N1	47	0.000000000	2.392093231 Hartree
48	RY(8)N1	48	0.000000000	2.362858882 Hartree
49	RY(9)N1	49	0.000000000	2.037169952 Hartree
50	RY(10)N1	50	0.000000061	2.273814596 Hartree
51	RY(1)N2	51	0.002434120	1.134536035 Hartree
52	RY(2)N2	52	0.000000000	3.306735831 Hartree
53	RY(3)N2	53	0.000000000	1.050345782 Hartree
54	RY(4)N2	54	0.000000000	1.024992273 Hartree
55	RY(5)N2	55	0.000000635	2.102828136 Hartree
56	RY(6)N2	56	0.000000000	2.097521425 Hartree
57	RY(7)N2	57	0.000000000	2.392093231 Hartree
58	RY(8)N2	58	0.000000000	2.362858882 Hartree
59	RY(9)N2	59	0.000000000	2.037169954 Hartree
60	RY(10)N2	60	0.000000061	2.273814569 Hartree

Quote

We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart"

WebMO Job Summary

324229: [N2]-, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote