WebMO Job Summary
286394: H2, Natural Bond Orbitals 6.0/NRT - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry
H
2
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-1.17548235798 Hartree
Dipole Moment
0.0000 Debye
Server
batch (294164)
CPU time
0.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
1816.7148203
60.59908352664
c
1816.7148203
60.59908352664
Partial Charges
Atom
Symbol
Charge
1
H
0.000000
2
H
0.000000
Molecular Orbitals
Display Range
-
/ 4
Orbital
Symmetry
Occupancy
Energy
Actions
1
SGG
2
-0.43392 Hartree
2
SGU
0
0.10003 Hartree
3
SGG
0
0.58147 Hartree
4
SGU
0
1.10695 Hartree
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
Display Range
-
/ 4
Orbital
Description
Occupancy
Energy
Actions
1
H1 Val(1s)
1.000000000
-0.038112294 Hartree
2
H1 Ryd(2s)
0.000000000
0.715379564 Hartree
3
H2 Val(1s)
1.000000000
-0.038112294 Hartree
4
H2 Ryd(2s)
0.000000000
0.715379564 Hartree
Natural Hybrid Orbitals
Display Range
-
/ 4
Orbital
Description
Occupancy
Energy
Actions
1
BD(1)H1(H2) 1s(100.00%)
1.000000000
-0.038112294 Hartree
2
BD(1)H2(H1) 2s(100.00%)
1.000000000
-0.038112294 Hartree
3
RY(1)H1 s(100.00%)
0.000000000
0.715379564 Hartree
4
RY(1)H2 s(100.00%)
0.000000000
0.715379564 Hartree
Natural Bond Orbitals
Display Range
-
/ 4
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
BD(1)H1-H2
1
,
2
2.000000000
-0.433915498 Hartree
2
BD*(1)H1-H2
0.000000000
0.357690909 Hartree
3
RY(1)H1
3
0.000000000
0.715379564 Hartree
4
RY(1)H2
4
0.000000000
0.715379564 Hartree
Quote
It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington