WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	O₂(2-)
Symmetry	D*H
Basis	6-311+G(2d,p)
RB3LYP Energy	-150.136601951 Hartree
Dipole Moment	0.0000 Debye
Server	batch (331822)
CPU time	1.2 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	25.7602967	0.85927100608
c	25.7602967	0.85927100608

Partial Charges

Atom	Symbol	Charge
1	O	-1.000000
2	O	-1.000000

Molecular Orbitals

Display Range		- / 54
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	2	-18.57715 Hartree
2	SGU	2	-18.57712 Hartree
3	SGG	2	-0.41236 Hartree
4	SGU	2	-0.22073 Hartree
5	SGG	2	0.16774 Hartree
6	PIU	2	0.20779 Hartree
7	PIU	2	0.20779 Hartree
8	PIG	2	0.32241 Hartree
9	PIG	2	0.32241 Hartree
10	SGU	0	0.45135 Hartree
11	SGG	0	0.50540 Hartree
12	PIU	0	0.56630 Hartree
13	PIU	0	0.56630 Hartree
14	PIG	0	0.59675 Hartree
15	PIG	0	0.59675 Hartree
16	SGU	0	0.61026 Hartree
17	SGG	0	0.63354 Hartree
18	SGU	0	0.74040 Hartree
19	SGU	0	1.47838 Hartree
20	PIU	0	1.50855 Hartree
21	PIU	0	1.50855 Hartree
22	SGG	0	1.57625 Hartree
23	PIG	0	1.58801 Hartree
24	PIG	0	1.58801 Hartree
25	SGG	0	1.81188 Hartree
26	PIU	0	1.85106 Hartree
27	PIU	0	1.85106 Hartree
28	DLTG	0	1.96258 Hartree
29	DLTG	0	1.96268 Hartree
30	SGU	0	2.03722 Hartree
31	DLTU	0	2.15266 Hartree
32	DLTU	0	2.15277 Hartree
33	SGG	0	2.25936 Hartree
34	PIG	0	2.56154 Hartree
35	PIG	0	2.56154 Hartree
36	SGU	0	3.19099 Hartree
37	SGG	0	5.38983 Hartree
38	PIU	0	5.47791 Hartree
39	PIU	0	5.47791 Hartree
40	PIG	0	5.53408 Hartree
41	PIG	0	5.53408 Hartree
42	SGU	0	5.83760 Hartree
43	DLTG	0	7.23103 Hartree
44	DLTG	0	7.23109 Hartree
45	PIU	0	7.23858 Hartree
46	PIU	0	7.23858 Hartree
47	DLTU	0	7.33980 Hartree
48	DLTU	0	7.33986 Hartree
49	PIG	0	7.53384 Hartree
50	PIG	0	7.53384 Hartree
51	SGG	0	7.72238 Hartree
52	SGU	0	7.78507 Hartree
53	SGG	0	50.31674 Hartree
54	SGU	0	50.40924 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	-1.00000
2	O	-1.00000

Natural Atomic Orbitals

Display Range		- / 54
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1s)	1.999998236	-18.577112578 Hartree
2	O1 Val(2s)	1.905931934	-0.256618199 Hartree
3	O1 Ryd(3s)	0.024748270	0.692020616 Hartree
4	O1 Ryd(4s)	0.000099669	2.465661623 Hartree
5	O1 Ryd(5s)	0.000000005	49.995043226 Hartree
6	O1 Val(2p)	1.989286912	0.267342413 Hartree
7	O1 Ryd(3p)	0.010331573	0.685956086 Hartree
8	O1 Ryd(4p)	0.000003914	1.988508907 Hartree
9	O1 Ryd(5p)	0.000000397	4.964426116 Hartree
10	O1 Val(2p)	1.989286912	0.267342413 Hartree
11	O1 Ryd(3p)	0.010331573	0.685956086 Hartree
12	O1 Ryd(4p)	0.000003914	1.988508907 Hartree
13	O1 Ryd(5p)	0.000000397	4.964426116 Hartree
14	O1 Val(2p)	1.057971050	0.311593097 Hartree
15	O1 Ryd(3p)	0.009351045	0.741309028 Hartree
16	O1 Ryd(4p)	0.000144945	2.187902908 Hartree
17	O1 Ryd(5p)	0.000002527	4.960420778 Hartree
18	O1 Ryd(3d)	0.000000000	2.156343733 Hartree
19	O1 Ryd(4d)	0.000000000	7.186687724 Hartree
20	O1 Ryd(3d)	0.000376388	2.279113033 Hartree
21	O1 Ryd(4d)	0.000000816	7.308057577 Hartree
22	O1 Ryd(3d)	0.000376388	2.279113033 Hartree
23	O1 Ryd(4d)	0.000000816	7.308057577 Hartree
24	O1 Ryd(4d)	0.000000000	2.156430959 Hartree
25	O1 Ryd(3d)	0.000000000	7.186771611 Hartree
26	O1 Ryd(3d)	0.001751129	2.518227095 Hartree
27	O1 Ryd(4d)	0.000001191	7.529687837 Hartree
28	O2 Cor(1s)	1.999998236	-18.577112578 Hartree
29	O2 Val(2s)	1.905931934	-0.256618199 Hartree
30	O2 Ryd(3s)	0.024748270	0.692020616 Hartree
31	O2 Ryd(4s)	0.000099669	2.465661622 Hartree
32	O2 Ryd(5s)	0.000000005	49.995043227 Hartree
33	O2 Val(2p)	1.989286912	0.267342413 Hartree
34	O2 Ryd(3p)	0.010331573	0.685956086 Hartree
35	O2 Ryd(4p)	0.000003914	1.988508911 Hartree
36	O2 Ryd(5p)	0.000000397	4.964426113 Hartree
37	O2 Val(2p)	1.989286912	0.267342413 Hartree
38	O2 Ryd(3p)	0.010331573	0.685956086 Hartree
39	O2 Ryd(4p)	0.000003914	1.988508911 Hartree
40	O2 Ryd(5p)	0.000000397	4.964426113 Hartree
41	O2 Val(2p)	1.057971050	0.311593097 Hartree
42	O2 Ryd(3p)	0.009351045	0.741309028 Hartree
43	O2 Ryd(4p)	0.000144945	2.187902912 Hartree
44	O2 Ryd(5p)	0.000002527	4.960420763 Hartree
45	O2 Ryd(3d)	0.000000000	2.156343733 Hartree
46	O2 Ryd(4d)	0.000000000	7.186687724 Hartree
47	O2 Ryd(3d)	0.000376388	2.279113034 Hartree
48	O2 Ryd(4d)	0.000000816	7.308057577 Hartree
49	O2 Ryd(3d)	0.000376388	2.279113034 Hartree
50	O2 Ryd(4d)	0.000000816	7.308057577 Hartree
51	O2 Ryd(4d)	0.000000000	2.156430960 Hartree
52	O2 Ryd(3d)	0.000000000	7.186771610 Hartree
53	O2 Ryd(3d)	0.001751129	2.518227096 Hartree
54	O2 Ryd(4d)	0.000001191	7.529687838 Hartree

Natural Hybrid Orbitals

Display Range		- / 54
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)O1 s(100.00%)	1.999998236	-18.577112578 Hartree
2	CR(1)O2 s(100.00%)	1.999998236	-18.577112578 Hartree
3	LP(1)O1 s(90.95%)p0.10(9.05%)d0.00(0.00%)	1.998091859	-0.226331509 Hartree
4	LP(2)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.990438163	0.267381776 Hartree
5	LP(3)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.990438163	0.267381776 Hartree
6	LP(1)O2 s(90.95%)p0.10(9.05%)d0.00(0.00%)	1.998091859	-0.226331509 Hartree
7	LP(2)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.990438163	0.267381776 Hartree
8	LP(3)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.990438163	0.267381776 Hartree
9	BD(1)O1(O2) 1s(11.18%)p7.93(88.65%)d0.02(0.17%)	1.000000006	0.280931017 Hartree
10	BD(1)O2(O1) 2s(11.18%)p7.93(88.65%)d0.02(0.17%)	1.000000006	0.280931017 Hartree
11	RY(1)O1 s(0.00%)p1.00(96.59%)d0.04(3.41%)	0.009561837	0.740507726 Hartree
12	RY(2)O1 s(0.00%)p1.00(96.59%)d0.04(3.41%)	0.009561837	0.740507725 Hartree
13	RY(3)O1 s(90.59%)p0.09(8.38%)d0.01(1.03%)	0.001908344	0.676923947 Hartree
14	RY(4)O1 s(9.25%)p9.72(89.95%)d0.09(0.80%)	0.000001447	3.424144421 Hartree
15	RY(5)O1 s(26.87%)p0.37(10.03%)d2.35(63.10%)	0.000000000	3.692592027 Hartree
16	RY(6)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.980095173 Hartree
17	RY(7)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	4.963575151 Hartree
18	RY(8)O1 s(95.65%)p0.00(0.22%)d0.04(4.13%)	0.000000000	48.286620107 Hartree
19	RY(9)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.980095173 Hartree
20	RY(10)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	4.963575151 Hartree
21	RY(11)O1 s(26.10%)p1.96(51.13%)d0.87(22.77%)	0.000000000	1.871252327 Hartree
22	RY(12)O1 s(4.39%)p20.58(90.34%)d1.20(5.27%)	0.000000000	3.252734604 Hartree
23	RY(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.156343733 Hartree
24	RY(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	7.186687724 Hartree
25	RY(15)O1 s(0.00%)p1.00(3.40%)d28.37(96.60%)	0.000000000	2.235396362 Hartree
26	RY(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	7.306447946 Hartree
27	RY(17)O1 s(0.00%)p1.00(3.40%)d28.37(96.60%)	0.000000000	2.235396362 Hartree
28	RY(18)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	7.306447946 Hartree
29	RY(19)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.156430959 Hartree
30	RY(20)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	7.186771611 Hartree
31	RY(21)O1 s(16.55%)p1.13(18.67%)d3.91(64.78%)	0.000000108	4.599982871 Hartree
32	RY(22)O1 s(28.47%)p1.18(33.59%)d1.33(37.95%)	0.000000000	5.286398198 Hartree
33	RY(1)O2 s(0.00%)p1.00(96.59%)d0.04(3.41%)	0.009561837	0.740507726 Hartree
34	RY(2)O2 s(0.00%)p1.00(96.59%)d0.04(3.41%)	0.009561837	0.740507726 Hartree
35	RY(3)O2 s(90.59%)p0.09(8.38%)d0.01(1.03%)	0.001908344	0.676923946 Hartree
36	RY(4)O2 s(9.25%)p9.72(89.95%)d0.09(0.80%)	0.000001447	3.424144435 Hartree
37	RY(5)O2 s(67.55%)p0.16(10.52%)d0.32(21.93%)	0.000000000	4.399616350 Hartree
38	RY(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.980095177 Hartree
39	RY(7)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	4.963575148 Hartree
40	RY(8)O2 s(95.65%)p0.00(0.22%)d0.04(4.13%)	0.000000000	48.286620249 Hartree
41	RY(9)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.980095177 Hartree
42	RY(10)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	4.963575148 Hartree
43	RY(11)O2 s(10.37%)p7.12(73.79%)d1.53(15.84%)	0.000000000	2.278616432 Hartree
44	RY(12)O2 s(4.39%)p20.58(90.34%)d1.20(5.27%)	0.000000000	3.252734536 Hartree
45	RY(13)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.156343733 Hartree
46	RY(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	7.186687724 Hartree
47	RY(15)O2 s(0.00%)p1.00(3.40%)d28.37(96.60%)	0.000000000	2.235396362 Hartree
48	RY(16)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	7.306447946 Hartree
49	RY(17)O2 s(0.00%)p1.00(3.40%)d28.37(96.60%)	0.000000000	2.235396362 Hartree
50	RY(18)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	7.306447946 Hartree
51	RY(19)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.156430960 Hartree
52	RY(20)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	7.186771610 Hartree
53	RY(21)O2 s(16.55%)p1.13(18.67%)d3.91(64.78%)	0.000000108	4.599982762 Hartree
54	RY(22)O2 s(3.52%)p2.97(10.44%)d24.48(86.04%)	0.000000000	4.172009783 Hartree

Natural Bond Orbitals

Display Range		- / 54
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)O1	1	1.999998236	-18.577112578 Hartree
2	CR(1)O2	2	1.999998236	-18.577112578 Hartree
3	LP(1)O1	3	1.998091859	-0.226331509 Hartree
4	LP(2)O1	4	1.990438163	0.267381776 Hartree
5	LP(3)O1	5	1.990438163	0.267381776 Hartree
6	LP(1)O2	6	1.998091859	-0.226331509 Hartree
7	LP(2)O2	7	1.990438163	0.267381776 Hartree
8	LP(3)O2	8	1.990438163	0.267381776 Hartree
9	BD(1)O1-O2	9, 10	2.000000000	-0.010971299 Hartree
10	BD*(1)O1-O2		0.000000013	0.572833333 Hartree
11	RY(1)O1	11	0.009561837	0.740507726 Hartree
12	RY(2)O1	12	0.009561837	0.740507725 Hartree
13	RY(3)O1	13	0.001908344	0.676923947 Hartree
14	RY(4)O1	14	0.000001447	3.424144421 Hartree
15	RY(5)O1	15	0.000000000	3.692592027 Hartree
16	RY(6)O1	16	0.000000000	1.980095173 Hartree
17	RY(7)O1	17	0.000000000	4.963575151 Hartree
18	RY(8)O1	18	0.000000000	48.286620107 Hartree
19	RY(9)O1	19	0.000000000	1.980095173 Hartree
20	RY(10)O1	20	0.000000000	4.963575151 Hartree
21	RY(11)O1	21	0.000000000	1.871252327 Hartree
22	RY(12)O1	22	0.000000000	3.252734604 Hartree
23	RY(13)O1	23	0.000000000	2.156343733 Hartree
24	RY(14)O1	24	0.000000000	7.186687724 Hartree
25	RY(15)O1	25	0.000000000	2.235396362 Hartree
26	RY(16)O1	26	0.000000000	7.306447946 Hartree
27	RY(17)O1	27	0.000000000	2.235396362 Hartree
28	RY(18)O1	28	0.000000000	7.306447946 Hartree
29	RY(19)O1	29	0.000000000	2.156430959 Hartree
30	RY(20)O1	30	0.000000000	7.186771611 Hartree
31	RY(21)O1	31	0.000000108	4.599982871 Hartree
32	RY(22)O1	32	0.000000000	5.286398198 Hartree
33	RY(1)O2	33	0.009561837	0.740507726 Hartree
34	RY(2)O2	34	0.009561837	0.740507726 Hartree
35	RY(3)O2	35	0.001908344	0.676923946 Hartree
36	RY(4)O2	36	0.000001447	3.424144435 Hartree
37	RY(5)O2	37	0.000000000	4.399616350 Hartree
38	RY(6)O2	38	0.000000000	1.980095177 Hartree
39	RY(7)O2	39	0.000000000	4.963575148 Hartree
40	RY(8)O2	40	0.000000000	48.286620249 Hartree
41	RY(9)O2	41	0.000000000	1.980095177 Hartree
42	RY(10)O2	42	0.000000000	4.963575148 Hartree
43	RY(11)O2	43	0.000000000	2.278616432 Hartree
44	RY(12)O2	44	0.000000000	3.252734536 Hartree
45	RY(13)O2	45	0.000000000	2.156343733 Hartree
46	RY(14)O2	46	0.000000000	7.186687724 Hartree
47	RY(15)O2	47	0.000000000	2.235396362 Hartree
48	RY(16)O2	48	0.000000000	7.306447946 Hartree
49	RY(17)O2	49	0.000000000	2.235396362 Hartree
50	RY(18)O2	50	0.000000000	7.306447946 Hartree
51	RY(19)O2	51	0.000000000	2.156430960 Hartree
52	RY(20)O2	52	0.000000000	7.186771610 Hartree
53	RY(21)O2	53	0.000000108	4.599982762 Hartree
54	RY(22)O2	54	0.000000000	4.172009783 Hartree

Quote

The hours that make us happy make us wise. -- John Masefield

WebMO Job Summary

324069: [O2] 2- Peroxide Ion, 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

Quote