WebMO Job Summary
28: H2, Molecular Orbitals - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
H
2
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-1.17548237927 Hartree
Dipole Moment
0.0000 Debye
Server
localhost (0)
CPU time
0.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
1816.7148355
60.59908403366
c
1816.7148355
60.59908403366
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
SGG
2
α
-0.43392 Ha
2
SGU
0
α
0.10003 Ha
3
SGG
0
α
0.58147 Ha
4
SGU
0
α
1.10695 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850