WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	N2
Symmetry	D*H
Basis	6-311+G(2d,p)
RB3LYP Energy	-109.563480736 Hartree
Dipole Moment	0.0000 Debye
Server	class (397054)
CPU time	71.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	60.5865651	2.02095027687
c	60.5865651	2.02095027687

Atom	Symbol	Charge
1	N	-0.000000
2	N	-0.000000

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	SGG	2	-	-14.42178
2	SGU	2	-	-14.41995
3	SGG	2	-	-1.14037
4	SGU	2	-	-0.55967
5	PIU	2	-	-0.47676
6	PIU	2	-	-0.47676
7	SGG	2	-	-0.44175
8	PIG	0	-	-0.03512
9	PIG	0	-	-0.03512
10	SGG	0	-	0.06314
11	SGU	0	-	0.07837
12	PIU	0	-	0.09117
13	PIU	0	-	0.09117
14	SGG	0	-	0.14142
15	PIG	0	-	0.17226
16	PIG	0	-	0.17226
17	SGU	0	-	0.25914
18	SGU	0	-	0.49445
19	SGG	0	-	0.66229
20	PIU	0	-	0.69683
21	PIU	0	-	0.69683
22	PIG	0	-	0.80095
23	PIG	0	-	0.80095
24	DLTG	0	-	0.80741
25	DLTG	0	-	0.80741
26	SGU	0	-	0.84869
27	SGG	0	-	0.86907
28	PIU	0	-	1.08217
29	PIU	0	-	1.08217
30	SGU	0	-	1.18803
31	DLTU	0	-	1.23673
32	DLTU	0	-	1.23673
33	PIG	0	-	1.74929
34	PIG	0	-	1.74929
35	SGG	0	-	1.81636
36	SGU	0	-	1.99427
37	PIU	0	-	3.64732
38	PIU	0	-	3.64732
39	PIG	0	-	3.9273
40	PIG	0	-	3.9273
41	SGG	0	-	3.99869
42	PIU	0	-	4.34149
43	PIU	0	-	4.34149
44	SGG	0	-	4.3587
45	DLTG	0	-	4.58513
46	DLTG	0	-	4.58513
47	SGU	0	-	4.64547
48	DLTU	0	-	4.75105
49	DLTU	0	-	4.75105
50	PIG	0	-	5.23281
51	PIG	0	-	5.23281
52	SGU	0	-	6.21979
53	SGG	0	-	35.0879
54	SGU	0	-	36.01047
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	N	-0.00000
2	N	-0.00000

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	N1 Cor(1S)	1.999693308	-	-14.200726404
2	N1 Val(2S)	1.607846543	-	-0.656236638
3	N1 Ryd(3S)	0.028540970	-	0.666615202
4	N1 Ryd(4S)	0.000172651	-	1.521603074
5	N1 Ryd(5S)	0.000000129	-	34.315008269
6	N1 Val(2p)	0.995305055	-	-0.231432894
7	N1 Ryd(4p)	0.000027320	-	0.871193022
8	N1 Ryd(5p)	0.000009247	-	3.094111458
9	N1 Ryd(3p)	0.000004942	-	0.734477449
10	N1 Val(2p)	0.995305055	-	-0.231432894
11	N1 Ryd(4p)	0.000027320	-	0.871193022
12	N1 Ryd(5p)	0.000009247	-	3.094111458
13	N1 Ryd(3p)	0.000004942	-	0.734477449
14	N1 Val(2p)	1.349883925	-	-0.207244616
15	N1 Ryd(3p)	0.006247414	-	0.918044423
16	N1 Ryd(5p)	0.000090225	-	3.418527221
17	N1 Ryd(4p)	0.000041105	-	1.054404575
18	N1 Ryd(3d)	0.000000000	-	1.520490655
19	N1 Ryd(4d)	0.000000000	-	4.169667890
20	N1 Ryd(3d)	0.004649334	-	1.972492773
21	N1 Ryd(4d)	0.000004103	-	4.174021173
22	N1 Ryd(3d)	0.004649334	-	1.972492773
23	N1 Ryd(4d)	0.000004103	-	4.174021173
24	N1 Ryd(3d)	0.000000000	-	1.520490659
25	N1 Ryd(4d)	-0.000000000	-	4.169667910
26	N1 Ryd(3d)	0.007445988	-	2.599778760
27	N1 Ryd(4d)	0.000037742	-	4.446582020
28	N2 Cor(1S)	1.999693308	-	-14.200726404
29	N2 Val(2S)	1.607846543	-	-0.656236638
30	N2 Ryd(3S)	0.028540970	-	0.666615202
31	N2 Ryd(4S)	0.000172651	-	1.521603073
32	N2 Ryd(5S)	0.000000129	-	34.315008270
33	N2 Val(2p)	0.995305055	-	-0.231432894
34	N2 Ryd(4p)	0.000027320	-	0.871193022
35	N2 Ryd(5p)	0.000009247	-	3.094111459
36	N2 Ryd(3p)	0.000004942	-	0.734477449
37	N2 Val(2p)	0.995305055	-	-0.231432894
38	N2 Ryd(4p)	0.000027320	-	0.871193022
39	N2 Ryd(5p)	0.000009247	-	3.094111459
40	N2 Ryd(3p)	0.000004942	-	0.734477449
41	N2 Val(2p)	1.349883925	-	-0.207244616
42	N2 Ryd(3p)	0.006247414	-	0.918044423
43	N2 Ryd(5p)	0.000090225	-	3.418527222
44	N2 Ryd(4p)	0.000041105	-	1.054404574
45	N2 Ryd(3d)	0.000000000	-	1.520490655
46	N2 Ryd(4d)	0.000000000	-	4.169667890
47	N2 Ryd(3d)	0.004649334	-	1.972492773
48	N2 Ryd(4d)	0.000004103	-	4.174021173
49	N2 Ryd(3d)	0.004649334	-	1.972492773
50	N2 Ryd(4d)	0.000004103	-	4.174021173
51	N2 Ryd(3d)	0.000000000	-	1.520490659
52	N2 Ryd(4d)	-0.000000000	-	4.169667910
53	N2 Ryd(3d)	0.007445988	-	2.599778760
54	N2 Ryd(4d)	0.000037742	-	4.446582020

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)N1(N2) 1s(0.00%)p1.00(99.53%)d0.00(0.47%)	1.000000000	-	-0.229380406
2	BD(1)N2(N1) 2s(0.00%)p1.00(99.53%)d0.00(0.47%)	1.000000000	-	-0.229380406
3	BD(2)N1(N2) 1s(0.00%)p1.00(99.53%)d0.00(0.47%)	1.000000000	-	-0.229380406
4	BD(2)N2(N1) 2s(0.00%)p1.00(99.53%)d0.00(0.47%)	1.000000000	-	-0.229380406
5	BD(3)N1(N2) 1s(39.64%)p1.51(59.83%)d0.01(0.53%)	1.000000960	-	-0.183631035
6	BD(3)N2(N1) 2s(39.64%)p1.51(59.83%)d0.01(0.53%)	1.000000960	-	-0.183631035
7	CR(1)N1 s(100.00%)p0.00(0.00%)	1.999692592	-	-14.201465106
8	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999692592	-	-14.201465106
9	LP(1)N1 s(62.00%)p0.61(37.89%)d0.00(0.10%)	1.991847734	-	-0.641578546
10	LP(1)N2 s(62.00%)p0.61(37.89%)d0.00(0.10%)	1.991847734	-	-0.641578546
11	RY*(1)N1 s(61.41%)p0.61(37.18%)d0.02(1.41%)	0.008337638	-	0.711637670
12	RY*(2)N1 s(32.96%)p1.11(36.60%)d0.92(30.44%)	0.000115975	-	0.971395399
13	RY*(3)N1 s(99.94%)p0.00(0.03%)d0.00(0.03%)	0.000000011	-	34.379484491
14	RY*(4)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.872013059
15	RY*(5)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	3.094130877
16	RY*(6)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.734398627
17	RY*(7)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.872013059
18	RY*(8)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	3.094130877
19	RY*(9)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.734398627
20	RY*(10)N1 s(71.06%)p0.00(0.18%)d0.40(28.77%)	0.000000402	-	2.283289957
21	RY*(11)N1 s(4.72%)p19.57(92.32%)d0.63(2.97%)	0.000000579	-	3.380725564
22	RY*(12)N1 s(0.09%)p99.99(99.90%)d0.03(0.00%)	0.000001649	-	1.008133603
23	RY*(13)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.520490655
24	RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	4.169667890
25	RY*(15)N1 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000000000	-	1.969791461
26	RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	4.173909363
27	RY*(17)N1 s(0.00%)p1.00(0.46%)d99.99(99.54%)	-0.000000000	-	1.969791461
28	RY*(18)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	4.173909363
29	RY*(19)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.520490659
30	RY*(20)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	4.169667910
31	RY*(21)N1 s(27.59%)p1.31(36.02%)d1.32(36.39%)	0.000002434	-	1.624599995
32	RY*(22)N1 s(0.59%)p0.09(0.05%)d99.99(99.36%)	0.000000027	-	4.543763893
33	RY*(1)N2 s(61.41%)p0.61(37.18%)d0.02(1.41%)	0.008337638	-	0.711637670
34	RY*(2)N2 s(32.96%)p1.11(36.60%)d0.92(30.44%)	0.000115975	-	0.971395398
35	RY*(3)N2 s(99.94%)p0.00(0.03%)d0.00(0.03%)	0.000000011	-	34.379484491
36	RY*(4)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.872013059
37	RY*(5)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	3.094130878
38	RY*(6)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.734398626
39	RY*(7)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.872013059
40	RY*(8)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	3.094130878
41	RY*(9)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.734398626
42	RY*(10)N2 s(71.06%)p0.00(0.18%)d0.40(28.77%)	0.000000402	-	2.283289954
43	RY*(11)N2 s(4.72%)p19.57(92.32%)d0.63(2.97%)	0.000000579	-	3.380725566
44	RY*(12)N2 s(0.09%)p99.99(99.90%)d0.03(0.00%)	0.000001649	-	1.008133601
45	RY*(13)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.520490655
46	RY*(14)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	4.169667890
47	RY*(15)N2 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000000000	-	1.969791461
48	RY*(16)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	4.173909363
49	RY*(17)N2 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000000000	-	1.969791461
50	RY*(18)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	4.173909363
51	RY*(19)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.520490659
52	RY*(20)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	4.169667910
53	RY*(21)N2 s(27.59%)p1.31(36.02%)d1.32(36.39%)	0.000002434	-	1.624599997
54	RY*(22)N2 s(0.59%)p0.09(0.05%)d99.99(99.36%)	0.000000027	-	4.543763893

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)N1-N2	1, 2	1.999999999	-	-0.476759556
2	BD(2)N1-N2	3, 4	1.999999999	-	-0.476759556
3	BD(3)N1-N2	5, 6	1.999999999	-	-1.278769539
4	CR(1)N1	7	1.999692592	-	-14.201465106
5	CR(1)N2	8	1.999692591	-	-14.201465098
6	LP(1)N1	9	1.991847734	-	-0.641578546
7	LP(1)N2	10	1.991847733	-	-0.641578545
8	RY*(1)N1	11	0.008337638	-	0.711637670
9	RY*(2)N1	12	0.000115975	-	0.971395399
10	RY*(3)N1	13	0.000000011	-	34.379484491
11	RY*(4)N1	14	0.000000000	-	0.872013059
12	RY*(5)N1	15	0.000000000	-	3.094130877
13	RY*(6)N1	16	0.000000000	-	0.734398627
14	RY*(7)N1	17	-0.000000000	-	0.872013059
15	RY*(8)N1	18	-0.000000000	-	3.094130877
16	RY*(9)N1	19	0.000000000	-	0.734398627
17	RY*(10)N1	20	0.000000402	-	2.283289957
18	RY*(11)N1	21	0.000000579	-	3.380725564
19	RY*(12)N1	22	0.000001649	-	1.008133603
20	RY*(13)N1	23	0.000000000	-	1.520490655
21	RY*(14)N1	24	0.000000000	-	4.169667890
22	RY*(15)N1	25	0.000000000	-	1.969791461
23	RY*(16)N1	26	0.000000000	-	4.173909363
24	RY*(17)N1	27	-0.000000000	-	1.969791461
25	RY*(18)N1	28	-0.000000000	-	4.173909363
26	RY*(19)N1	29	0.000000000	-	1.520490659
27	RY*(20)N1	30	-0.000000000	-	4.169667910
28	RY*(21)N1	31	0.000002434	-	1.624599995
29	RY*(22)N1	32	0.000000027	-	4.543763893
30	RY*(1)N2	33	0.008337638	-	0.711637670
31	RY*(2)N2	34	0.000115975	-	0.971395398
32	RY*(3)N2	35	0.000000011	-	34.379484491
33	RY*(4)N2	36	0.000000000	-	0.872013059
34	RY*(5)N2	37	-0.000000000	-	3.094130878
35	RY*(6)N2	38	-0.000000000	-	0.734398626
36	RY*(7)N2	39	-0.000000000	-	0.872013059
37	RY*(8)N2	40	-0.000000000	-	3.094130878
38	RY*(9)N2	41	0.000000000	-	0.734398626
39	RY*(10)N2	42	0.000000402	-	2.283289954
40	RY*(11)N2	43	0.000000579	-	3.380725566
41	RY*(12)N2	44	0.000001649	-	1.008133601
42	RY*(13)N2	45	0.000000000	-	1.520490655
43	RY*(14)N2	46	0.000000000	-	4.169667890
44	RY*(15)N2	47	0.000000000	-	1.969791461
45	RY*(16)N2	48	0.000000000	-	4.173909363
46	RY*(17)N2	49	0.000000000	-	1.969791461
47	RY*(18)N2	50	0.000000000	-	4.173909363
48	RY*(19)N2	51	0.000000000	-	1.520490659
49	RY*(20)N2	52	-0.000000000	-	4.169667910
50	RY*(21)N2	53	0.000002434	-	1.624599997
51	RY*(22)N2	54	0.000000027	-	4.543763893
52	BD*(1)N1-N2		0.000000000	-	0.017998744
53	BD*(2)N1-N2		0.000000000	-	0.017998744
54	BD*(3)N1-N2		0.000001921	-	0.911507469

THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE.