WebMO Job Summary

395519: H2 10.5 Angstroms, Natural Bond Orbitals - Gaussian

Calculated Quantities

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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 -0.899973900007 Hartree
Dipole Moment 0.0000 Debye
Server class (397092)
CPU time 62.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 9.0966912 0.30343295694
c 9.0966912 0.30343295694

Partial Charges

Atom Symbol Charge
1 H -0.000000  
2 H -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 SGG 2 - -0.24928
2 SGU 0 - -0.2392
3 SGG 0 - 0.25758
4 SGU 0 - 0.25758
5 SGG 0 - 1.28555
6 PIU 0 - 1.28555
7 PIU 0 - 1.28555
8 PIG 0 - 1.28557
9 PIG 0 - 1.28557
10 SGU 0 - 1.28557
11 SGG 0 - 2.18092
12 SGU 0 - 2.18092
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) 0.999999988 - -0.244237525
2 H1 Ryd(2S) 0.000000000 - 0.597623546
3 H1 Ryd(3S) 0.000000000 - 1.840876077
4 H1 Ryd(2p) 0.000000000 - 1.285560233
5 H1 Ryd(2p) 0.000000000 - 1.285560233
6 H1 Ryd(2p) 0.000000012 - 1.285560239
7 H2 Val(1S) 0.999999988 - -0.244237525
8 H2 Ryd(2S) 0.000000000 - 0.536345796
9 H2 Ryd(3S) 0.000000000 - 1.902153827
10 H2 Ryd(2p) 0.000000000 - 1.285560233
11 H2 Ryd(2p) 0.000000000 - 1.285560233
12 H2 Ryd(2p) 0.000000012 - 1.285560239

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)H1(H2) 1s(100.00%)p0.00(0.00%) 1.000000000 - -0.244237508
2 BD(1)H2(H1) 2s(100.00%)p0.00(0.00%) 1.000000000 - -0.244237508
3 RY*(1)H1 s(100.00%) 0.000000000 - 0.597623546
4 RY*(2)H1 s(100.00%) -0.000000000 - 1.840876077
5 RY*(3)H1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.285560233
6 RY*(4)H1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.285560233
7 RY*(5)H1 s(0.00%)p1.00(100.00%) -0.000000000 - 1.285560221
8 RY*(1)H2 s(100.00%) -0.000000000 - 0.536345796
9 RY*(2)H2 s(100.00%) 0.000000000 - 1.902153827
10 RY*(3)H2 s(0.00%)p1.00(100.00%) 0.000000000 - 1.285560233
11 RY*(4)H2 s(0.00%)p1.00(100.00%) 0.000000000 - 1.285560233
12 RY*(5)H2 s(0.00%)p1.00(100.00%) -0.000000000 - 1.285560221

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)H1-H2 112, 113 1.999999999 - -0.249277362
2 RY*(1)H1 114 0.000000000 - 0.597623546
3 RY*(2)H1 115 -0.000000000 - 1.840876077
4 RY*(3)H1 116 0.000000000 - 1.285560233
5 RY*(4)H1 117 0.000000000 - 1.285560233
6 RY*(5)H1 118 -0.000000000 - 1.285560221
7 RY*(1)H2 119 -0.000000000 - 0.536345796
8 RY*(2)H2 120 0.000000000 - 1.902153827
9 RY*(3)H2 121 0.000000000 - 1.285560233
10 RY*(4)H2 122 0.000000000 - 1.285560233
11 RY*(5)H2 123 -0.000000000 - 1.285560221
12 BD*(1)H1-H2 -0.000000000 - -0.239197653

Quote

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