WebMO Job Summary

395520: H2 5 Angstroms, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) EmpiricalDispersion=GD3BJ
Method B3LYP
Stoichiometry H2
Symmetry D*H
Basis 6-311+G(2d,p)
RB3LYP Energy -0.906997810899 Hartree
Dipole Moment 0.0000 Debye
Server class (397093)
CPU time 62.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 40.1164084 1.33813934705
c 40.1164084 1.33813934705

Partial Charges

Atom Symbol Charge
1 H -0.000000  
2 H -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 SGG 2 - -0.25649
2 SGU 0 - -0.23382
3 SGG 0 - 0.24613
4 SGU 0 - 0.26848
5 SGG 0 - 1.28432
6 PIU 0 - 1.28435
7 PIU 0 - 1.28435
8 PIG 0 - 1.28445
9 PIG 0 - 1.28445
10 SGU 0 - 1.28452
11 SGG 0 - 2.1684
12 SGU 0 - 2.19148
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

Orbital Description Occupancy Spin Energy () Actions
1 H1 Val(1S) 0.999999725 - -0.245147810
2 H1 Ryd(2S) -0.000000000 - 0.647711150
3 H1 Ryd(3S) 0.000000000 - 1.789532976
4 H1 Ryd(2p) 0.000000000 - 1.284398183
5 H1 Ryd(2p) 0.000000000 - 1.284398183
6 H1 Ryd(2p) 0.000000275 - 1.284422316
7 H2 Val(1S) 0.999999725 - -0.245147810
8 H2 Ryd(2S) -0.000000000 - 0.647711150
9 H2 Ryd(3S) 0.000000000 - 1.789532976
10 H2 Ryd(2p) 0.000000000 - 1.284398183
11 H2 Ryd(2p) 0.000000000 - 1.284398183
12 H2 Ryd(2p) 0.000000275 - 1.284422316

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)H1(H2) 1s(100.00%)p0.00(0.00%) 1.000000000 - -0.245147291
2 BD(1)H2(H1) 2s(100.00%)p0.00(0.00%) 1.000000000 - -0.245147291
3 RY*(1)H1 s(100.00%) 0.000000000 - 0.647711150
4 RY*(2)H1 s(100.00%) 0.000000000 - 1.789532976
5 RY*(3)H1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.284398183
6 RY*(4)H1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.284398183
7 RY*(5)H1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.284421797
8 RY*(1)H2 s(100.00%) 0.000000000 - 0.647711150
9 RY*(2)H2 s(100.00%) -0.000000000 - 1.789532976
10 RY*(3)H2 s(0.00%)p1.00(100.00%) 0.000000000 - 1.284398183
11 RY*(4)H2 s(0.00%)p1.00(100.00%) 0.000000000 - 1.284398183
12 RY*(5)H2 s(0.00%)p1.00(100.00%) 0.000000000 - 1.284421797

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)H1-H2 124, 125 1.999999999 - -0.256487709
2 RY*(1)H1 126 0.000000000 - 0.647711150
3 RY*(2)H1 127 0.000000000 - 1.789532976
4 RY*(3)H1 128 0.000000000 - 1.284398183
5 RY*(4)H1 129 0.000000000 - 1.284398183
6 RY*(5)H1 130 0.000000000 - 1.284421797
7 RY*(1)H2 131 0.000000000 - 0.647711150
8 RY*(2)H2 132 -0.000000000 - 1.789532976
9 RY*(3)H2 133 0.000000000 - 1.284398183
10 RY*(4)H2 134 0.000000000 - 1.284398183
11 RY*(5)H2 135 0.000000000 - 1.284421797
12 BD*(1)H1-H2 -0.000000000 - -0.233806873

Quote

WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY