WebMO Job Summary

395518: H2, 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 -1.17971186836 Hartree
Dipole Moment 0.0000 Debye
Server class (397091)
CPU time 64.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 1811.2890855 60.41810049471
c 1811.2890855 60.41810049471

Partial Charges

Atom Symbol Charge
1 H -0.000000  
2 H -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 SGG 2 - -0.43396
2 SGU 0 - 0.0574
3 SGG 0 - 0.19694
4 SGU 0 - 0.46984
5 PIU 0 - 1.08462
6 PIU 0 - 1.08462
7 SGG 0 - 1.55111
8 PIG 0 - 1.82677
9 PIG 0 - 1.82677
10 SGU 0 - 1.94574
11 SGG 0 - 2.37712
12 SGU 0 - 3.31132
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) 0.999234298 - -0.059893756
2 H1 Ryd(2S) 0.000000000 - 0.890266091
3 H1 Ryd(3S) -0.000000000 - 1.499954489
4 H1 Ryd(2p) 0.000000000 - 1.455691560
5 H1 Ryd(2p) 0.000000000 - 1.455691560
6 H1 Ryd(2p) 0.000765702 - 2.407429772
7 H2 Val(1S) 0.999234298 - -0.059893756
8 H2 Ryd(2S) 0.000000000 - 0.890266091
9 H2 Ryd(3S) 0.000000000 - 1.499954489
10 H2 Ryd(2p) 0.000000000 - 1.455691560
11 H2 Ryd(2p) 0.000000000 - 1.455691560
12 H2 Ryd(2p) 0.000765702 - 2.407429772

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)H1(H2) 1s(99.92%)p0.00(0.08%) 1.000000000 - -0.056000335
2 BD(1)H2(H1) 2s(99.92%)p0.00(0.08%) 1.000000000 - -0.056000335
3 RY*(1)H1 s(100.00%) 0.000000000 - 0.890266091
4 RY*(2)H1 s(100.00%) -0.000000000 - 1.499954489
5 RY*(3)H1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.455691560
6 RY*(4)H1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.455691560
7 RY*(5)H1 s(0.08%)p99.99(99.92%) -0.000000000 - 2.403536351
8 RY*(1)H2 s(100.00%) 0.000000000 - 0.890266091
9 RY*(2)H2 s(100.00%) -0.000000000 - 1.499954489
10 RY*(3)H2 s(0.00%)p1.00(100.00%) 0.000000000 - 1.455691560
11 RY*(4)H2 s(0.00%)p1.00(100.00%) 0.000000000 - 1.455691560
12 RY*(5)H2 s(0.08%)p99.99(99.92%) -0.000000000 - 2.403536351

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)H1-H2 100, 101 1.999999999 - -0.433955516
2 RY*(1)H1 102 0.000000000 - 0.890266091
3 RY*(2)H1 103 -0.000000000 - 1.499954489
4 RY*(3)H1 104 0.000000000 - 1.455691560
5 RY*(4)H1 105 0.000000000 - 1.455691560
6 RY*(5)H1 106 -0.000000000 - 2.403536351
7 RY*(1)H2 107 0.000000000 - 0.890266091
8 RY*(2)H2 108 -0.000000000 - 1.499954489
9 RY*(3)H2 109 0.000000000 - 1.455691560
10 RY*(4)H2 110 0.000000000 - 1.455691560
11 RY*(5)H2 111 -0.000000000 - 2.403536351
12 BD*(1)H1-H2 -0.000000000 - 0.321954847

Quote

THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION.