WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	H2
Symmetry	D*H
Basis	6-311+G(2d,p)
RB3LYP Energy	-1.17957100955 Hartree
Dipole Moment	0.0000 Debye
Server	class (397216)
CPU time	62.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	H	0.000000
2	H	0.000000

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	SGG	2	-	-0.43389
2	SGU	0	-	0.05734
3	SGG	0	-	0.19696
4	SGU	0	-	0.46973
5	PIU	0	-	1.08459
6	PIU	0	-	1.08459
7	SGG	0	-	1.55094
8	PIG	0	-	1.82654
9	PIG	0	-	1.82654
10	SGU	0	-	1.94623
11	SGG	0	-	2.37713
12	SGU	0	-	3.3096
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	H	0.00000
2	H	0.00000

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	H1 Val(1S)	0.999233934	-	-0.060045113
2	H1 Ryd(2S)	-0.000000000	-	0.889465391
3	H1 Ryd(3S)	-0.000000000	-	1.500988325
4	H1 Ryd(2p)	0.000000000	-	1.455568324
5	H1 Ryd(2p)	0.000000000	-	1.455568324
6	H1 Ryd(2p)	0.000766066	-	2.406609005
7	H2 Val(1S)	0.999233934	-	-0.060045113
8	H2 Ryd(2S)	0.000000000	-	0.889465391
9	H2 Ryd(3S)	-0.000000000	-	1.500988325
10	H2 Ryd(2p)	0.000000000	-	1.455568324
11	H2 Ryd(2p)	0.000000000	-	1.455568324
12	H2 Ryd(2p)	0.000766066	-	2.406609005

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)H1(H2) 1s(99.92%)p0.00(0.08%)	1.000000000	-	-0.056157298
2	BD(1)H2(H1) 2s(99.92%)p0.00(0.08%)	1.000000000	-	-0.056157298
3	RY*(1)H1 s(100.00%)	-0.000000000	-	0.889465391
4	RY*(2)H1 s(100.00%)	-0.000000000	-	1.500988325
5	RY*(3)H1 s(0.00%)p1.00(100.00%)	0.000000000	-	1.455568324
6	RY*(4)H1 s(0.00%)p1.00(100.00%)	0.000000000	-	1.455568324
7	RY*(5)H1 s(0.08%)p99.99(99.92%)	-0.000000000	-	2.402721189
8	RY*(1)H2 s(100.00%)	0.000000000	-	0.889465391
9	RY*(2)H2 s(100.00%)	0.000000000	-	1.500988325
10	RY*(3)H2 s(0.00%)p1.00(100.00%)	0.000000000	-	1.455568324
11	RY*(4)H2 s(0.00%)p1.00(100.00%)	0.000000000	-	1.455568324
12	RY*(5)H2 s(0.08%)p99.99(99.92%)	-0.000000000	-	2.402721189

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)H1-H2	55, 56	1.999999999	-	-0.433888215
2	RY*(1)H1	57	-0.000000000	-	0.889465391
3	RY*(2)H1	58	-0.000000000	-	1.500988325
4	RY*(3)H1	59	0.000000000	-	1.455568324
5	RY*(4)H1	60	0.000000000	-	1.455568324
6	RY*(5)H1	61	-0.000000000	-	2.402721189
7	RY*(1)H2	62	0.000000000	-	0.889465391
8	RY*(2)H2	63	0.000000000	-	1.500988325
9	RY*(3)H2	64	0.000000000	-	1.455568324
10	RY*(4)H2	65	0.000000000	-	1.455568324
11	RY*(5)H2	66	-0.000000000	-	2.402721189
12	BD*(1)H1-H2		-0.000000000	-	0.321573620

Quote