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	-108.946399913 Hartree
Dipole Moment	0.0000 Debye
Server	batch (331983)
CPU time	1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	57.8601656	1.93000737864
c	57.8601656	1.93000737864

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	-14.95183 Hartree
2	SGU	1	-14.95029 Hartree
3	SGG	1	-1.57061 Hartree
4	SGU	1	-1.02197 Hartree
5	SGG	1	-0.90745 Hartree
6	PIU	1	-0.88555 Hartree
7	PIU	1	-0.88555 Hartree
8	PIG	0	-0.45738 Hartree
9	PIG	0	-0.45738 Hartree
10	SGU	0	0.05814 Hartree
11	SGG	0	0.23891 Hartree
12	PIU	0	0.25107 Hartree
13	PIU	0	0.25107 Hartree
14	SGG	0	0.27092 Hartree
15	SGU	0	0.32780 Hartree
16	PIG	0	0.39332 Hartree
17	PIG	0	0.39332 Hartree
18	SGU	0	0.87545 Hartree
19	DLTG	0	1.04185 Hartree
20	DLTG	0	1.04185 Hartree
21	PIU	0	1.09025 Hartree
22	PIU	0	1.09025 Hartree
23	DLTU	0	1.51696 Hartree
24	DLTU	0	1.51696 Hartree
25	SGG	0	1.95631 Hartree
26	PIG	0	2.14097 Hartree
27	PIG	0	2.14097 Hartree
28	SGU	0	2.33317 Hartree
29	SGG	0	2.85356 Hartree
30	SGU	0	3.14887 Hartree
31	SGG	1	-14.93939 Hartree
32	SGU	1	-14.93810 Hartree
33	SGG	1	-1.54243 Hartree
34	SGU	1	-0.93093 Hartree
35	PIU	1	-0.87193 Hartree
36	PIU	1	-0.87193 Hartree
37	SGG	0	-0.72792 Hartree
38	PIG	0	-0.43381 Hartree
39	PIG	0	-0.43381 Hartree
40	SGU	0	0.07721 Hartree
41	SGG	0	0.25609 Hartree
42	PIU	0	0.25748 Hartree
43	PIU	0	0.25748 Hartree
44	SGG	0	0.30908 Hartree
45	SGU	0	0.39629 Hartree
46	PIG	0	0.40226 Hartree
47	PIG	0	0.40226 Hartree
48	SGU	0	0.88208 Hartree
49	DLTG	0	1.05051 Hartree
50	DLTG	0	1.05051 Hartree
51	PIU	0	1.13343 Hartree
52	PIU	0	1.13343 Hartree
53	DLTU	0	1.52948 Hartree
54	DLTU	0	1.52948 Hartree
55	SGG	0	2.00409 Hartree
56	PIG	0	2.18357 Hartree
57	PIG	0	2.18357 Hartree
58	SGU	0	2.39406 Hartree
59	SGG	0	2.87813 Hartree
60	SGU	0	3.18281 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	0.00000
2	N	0.00000

Natural Population Analysis

Atom	Symbol	Charge
1	N	0.50000
2	N	0.50000

Natural Atomic Orbitals

Display Range		- / 30
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	0.999999216	-14.951001189 Hartree
2	N1 Val(2s)	0.814700827	-0.962746498 Hartree
3	N1 Ryd(3s)	0.007546360	0.586627892 Hartree
4	N1 Ryd(4s)	0.000031979	2.960585055 Hartree
5	N1 Val(2p)	0.497871130	-0.655648967 Hartree
6	N1 Ryd(3p)	0.000050896	0.319493208 Hartree
7	N1 Val(2p)	0.497871130	-0.655648967 Hartree
8	N1 Ryd(3p)	0.000050896	0.319493208 Hartree
9	N1 Val(2p)	0.671363073	-0.632579417 Hartree
10	N1 Ryd(3p)	0.004381208	0.278540998 Hartree
11	N1 Ryd(3d)	0.000000000	1.279404985 Hartree
12	N1 Ryd(3d)	0.002077974	1.602494471 Hartree
13	N1 Ryd(3d)	0.002077974	1.602494471 Hartree
14	N1 Ryd(3d)	0.000000000	1.279404577 Hartree
15	N1 Ryd(3d)	0.001977336	2.051067718 Hartree
16	N2 Cor(1s)	0.999999216	-14.951001189 Hartree
17	N2 Val(2s)	0.814700827	-0.962746498 Hartree
18	N2 Ryd(3s)	0.007546360	0.586627892 Hartree
19	N2 Ryd(4s)	0.000031979	2.960585055 Hartree
20	N2 Val(2p)	0.497871130	-0.655648967 Hartree
21	N2 Ryd(3p)	0.000050896	0.319493208 Hartree
22	N2 Val(2p)	0.497871130	-0.655648967 Hartree
23	N2 Ryd(3p)	0.000050896	0.319493208 Hartree
24	N2 Val(2p)	0.671363073	-0.632579417 Hartree
25	N2 Ryd(3p)	0.004381208	0.278540998 Hartree
26	N2 Ryd(3d)	0.000000000	1.279404985 Hartree
27	N2 Ryd(3d)	0.002077974	1.602494471 Hartree
28	N2 Ryd(3d)	0.002077974	1.602494471 Hartree
29	N2 Ryd(3d)	0.000000000	1.279404577 Hartree
30	N2 Ryd(3d)	0.001977336	2.051067718 Hartree

Natural Hybrid Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	0.999999216	-14.951001189 Hartree
2	CR(1)N2 s(100.00%)	0.999999216	-14.951001189 Hartree
3	LP(1)N1 s(64.03%)p0.56(35.95%)d0.00(0.02%)	0.995211233	-0.998557155 Hartree
4	LP(1)N2 s(64.03%)p0.56(35.95%)d0.00(0.02%)	0.995211233	-0.998557155 Hartree
5	BD(1)N1(N2) 1s(36.65%)p1.72(63.00%)d0.01(0.35%)	0.500000228	-0.564488873 Hartree
6	BD(1)N2(N1) 2s(36.65%)p1.72(63.00%)d0.01(0.35%)	0.500000228	-0.564488873 Hartree
7	BD(2)N1(N2) 1s(0.00%)p1.00(99.58%)d0.00(0.42%)	0.500000000	-0.648939023 Hartree
8	BD(2)N2(N1) 2s(0.00%)p1.00(99.58%)d0.00(0.42%)	0.500000000	-0.648939023 Hartree
9	BD(3)N1(N2) 1s(0.00%)p1.00(99.58%)d0.00(0.42%)	0.500000000	-0.648939023 Hartree
10	BD(3)N2(N1) 2s(0.00%)p1.00(99.58%)d0.00(0.42%)	0.500000000	-0.648939023 Hartree
11	RY(1)N1 s(36.98%)p1.67(61.81%)d0.03(1.20%)	0.004788853	0.355749318 Hartree
12	RY(2)N1 s(91.72%)p0.01(1.24%)d0.08(7.04%)	0.000000002	2.659536667 Hartree
13	RY(3)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.318147589 Hartree
14	RY(4)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.318147589 Hartree
15	RY(5)N1 s(43.37%)p0.71(30.60%)d0.60(26.03%)	0.000000000	1.057456090 Hartree
16	RY(6)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.279404985 Hartree
17	RY(7)N1 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.000000000	1.597130146 Hartree
18	RY(8)N1 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.000000000	1.597130146 Hartree
19	RY(9)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.279404577 Hartree
20	RY(10)N1 s(27.24%)p0.27(7.40%)d2.40(65.36%)	0.000000468	1.771799701 Hartree
21	RY(1)N2 s(36.98%)p1.67(61.81%)d0.03(1.20%)	0.004788853	0.355749318 Hartree
22	RY(2)N2 s(91.72%)p0.01(1.24%)d0.08(7.04%)	0.000000002	2.659535062 Hartree
23	RY(3)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.318147589 Hartree
24	RY(4)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.318147589 Hartree
25	RY(5)N2 s(43.37%)p0.71(30.60%)d0.60(26.03%)	0.000000000	1.057457707 Hartree
26	RY(6)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.279404985 Hartree
27	RY(7)N2 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.000000000	1.597130146 Hartree
28	RY(8)N2 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.000000000	1.597130146 Hartree
29	RY(9)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.279404577 Hartree
30	RY(10)N2 s(27.24%)p0.27(7.40%)d2.40(65.36%)	0.000000468	1.771799690 Hartree
31	CR(1)N1 s(100.00%)	0.999998895	-14.938698781 Hartree
32	CR(1)N2 s(100.00%)	0.999998895	-14.938698781 Hartree
33	LP(1)N1 s(64.03%)p0.56(35.95%)d0.00(0.02%)	0.606427932	-0.729971532 Hartree
34	LP(1)N2 s(64.03%)p0.56(35.95%)d0.00(0.02%)	0.393572511	-0.502607263 Hartree
35	BD(1)N1(N2) 1s(36.65%)p1.72(63.00%)d0.01(0.35%)	0.500000000	-0.630949772 Hartree
36	BD(1)N2(N1) 2s(36.65%)p1.72(63.00%)d0.01(0.35%)	0.500000000	-0.630949772 Hartree
37	BD(2)N1(N2) 1s(0.00%)p1.00(99.58%)d0.00(0.42%)	0.500000000	-0.630949772 Hartree
38	BD(2)N2(N1) 2s(0.00%)p1.00(99.58%)d0.00(0.42%)	0.500000000	-0.630949772 Hartree
39	BD(3)N1(N2) 1s(0.00%)p1.00(99.58%)d0.00(0.42%)	0.393572410	-0.675257460 Hartree
40	BD(3)N2(N1) 2s(0.00%)p1.00(99.58%)d0.00(0.42%)	0.606427831	-0.902621729 Hartree
41	RY(1)N1 s(36.98%)p1.67(61.81%)d0.03(1.20%)	0.000000000	1.138631236 Hartree
42	RY(2)N1 s(91.72%)p0.01(1.24%)d0.08(7.04%)	0.000000000	1.897311277 Hartree
43	RY(3)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.326549668 Hartree
44	RY(4)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.326549668 Hartree
45	RY(5)N1 s(43.37%)p0.71(30.60%)d0.60(26.03%)	0.000000640	1.087123835 Hartree
46	RY(6)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.289999141 Hartree
47	RY(7)N1 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.000000000	1.639902501 Hartree
48	RY(8)N1 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.000000000	1.639902501 Hartree
49	RY(9)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.289998759 Hartree
50	RY(10)N1 s(27.24%)p0.27(7.40%)d2.40(65.36%)	0.000000124	1.871400736 Hartree
51	RY(1)N2 s(36.98%)p1.67(61.81%)d0.03(1.20%)	0.000000000	0.484838467 Hartree
52	RY(2)N2 s(91.72%)p0.01(1.24%)d0.08(7.04%)	0.000000000	2.557831530 Hartree
53	RY(3)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.326549668 Hartree
54	RY(4)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.326549668 Hartree
55	RY(5)N2 s(43.37%)p0.71(30.60%)d0.60(26.03%)	0.000000640	1.087123835 Hartree
56	RY(6)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.289999141 Hartree
57	RY(7)N2 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.000000000	1.639902501 Hartree
58	RY(8)N2 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.000000000	1.639902501 Hartree
59	RY(9)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.283271261 Hartree
60	RY(10)N2 s(27.24%)p0.27(7.40%)d2.40(65.36%)	0.000000124	1.871400750 Hartree

Natural Bond Orbitals

Display Range		- / 60
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	61	0.999999216	-14.951001189 Hartree
2	CR(1)N2	62	0.999999216	-14.951001189 Hartree
3	LP(1)N1	63	0.995211233	-0.998557155 Hartree
4	LP(1)N2	64	0.995211233	-0.998557155 Hartree
5	BD(1)N1-N2	65, 66	1.000000000	-1.489908564 Hartree
6	BD(2)N1-N2	67, 68	1.000000000	-0.885554312 Hartree
7	BD(3)N1-N2	69, 70	1.000000000	-0.885554312 Hartree
8	BD*(1)N1-N2		0.000000455	0.360930817 Hartree
9	BD*(2)N1-N2		0.000000000	-0.412323734 Hartree
10	BD*(3)N1-N2		0.000000000	-0.412323734 Hartree
11	RY(1)N1	71	0.004788853	0.355749318 Hartree
12	RY(2)N1	72	0.000000002	2.659536667 Hartree
13	RY(3)N1	73	0.000000000	0.318147589 Hartree
14	RY(4)N1	74	0.000000000	0.318147589 Hartree
15	RY(5)N1	75	0.000000000	1.057456090 Hartree
16	RY(6)N1	76	0.000000000	1.279404985 Hartree
17	RY(7)N1	77	0.000000000	1.597130146 Hartree
18	RY(8)N1	78	0.000000000	1.597130146 Hartree
19	RY(9)N1	79	0.000000000	1.279404577 Hartree
20	RY(10)N1	80	0.000000468	1.771799701 Hartree
21	RY(1)N2	81	0.004788853	0.355749318 Hartree
22	RY(2)N2	82	0.000000002	2.659535062 Hartree
23	RY(3)N2	83	0.000000000	0.318147589 Hartree
24	RY(4)N2	84	0.000000000	0.318147589 Hartree
25	RY(5)N2	85	0.000000000	1.057457707 Hartree
26	RY(6)N2	86	0.000000000	1.279404985 Hartree
27	RY(7)N2	87	0.000000000	1.597130146 Hartree
28	RY(8)N2	88	0.000000000	1.597130146 Hartree
29	RY(9)N2	89	0.000000000	1.279404577 Hartree
30	RY(10)N2	90	0.000000468	1.771799690 Hartree
31	CR(1)N1	91	0.999998895	-14.938698781 Hartree
32	CR(1)N2	92	0.999998895	-14.938698781 Hartree
33	LP(1)N1	93	0.972804821	-1.461929407 Hartree
34	LP(1)N2	94	1.000000000	-0.871932162 Hartree
35	BD(1)N1-N2	95, 96	1.000000000	-0.871932162 Hartree
36	BD(2)N1-N2	97, 98	0.972804817	-0.953388290 Hartree
37	BD(3)N1-N2	99, 100	0.027195622	0.229350612 Hartree
38	BD*(1)N1-N2		0.000000000	-0.389967382 Hartree
39	BD*(2)N1-N2		0.000000000	-0.389967382 Hartree
40	BD*(3)N1-N2		0.027195423	-0.624490900 Hartree
41	RY(1)N1	101	0.000000000	1.138631236 Hartree
42	RY(2)N1	102	0.000000000	1.897311277 Hartree
43	RY(3)N1	103	0.000000000	0.326549668 Hartree
44	RY(4)N1	104	0.000000000	0.326549668 Hartree
45	RY(5)N1	105	0.000000640	1.087123835 Hartree
46	RY(6)N1	106	0.000000000	1.289999141 Hartree
47	RY(7)N1	107	0.000000000	1.639902501 Hartree
48	RY(8)N1	108	0.000000000	1.639902501 Hartree
49	RY(9)N1	109	0.000000000	1.289998759 Hartree
50	RY(10)N1	110	0.000000124	1.871400736 Hartree
51	RY(1)N2	111	0.000000000	0.484838467 Hartree
52	RY(2)N2	112	0.000000000	2.557831530 Hartree
53	RY(3)N2	113	0.000000000	0.326549668 Hartree
54	RY(4)N2	114	0.000000000	0.326549668 Hartree
55	RY(5)N2	115	0.000000640	1.087123835 Hartree
56	RY(6)N2	116	0.000000000	1.289999141 Hartree
57	RY(7)N2	117	0.000000000	1.639902501 Hartree
58	RY(8)N2	118	0.000000000	1.639902501 Hartree
59	RY(9)N2	119	0.000000000	1.283271261 Hartree
60	RY(10)N2	120	0.000000124	1.871400750 Hartree

Quote

Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher

WebMO Job Summary

324230: [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