WebMO Job Summary
251: HHe, 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
HHe(1+)
Symmetry
C*V
Basis
6-31G(d)
RB3LYP Energy
-2.96987189337 Hartree
Dipole Moment
1.3675 Debye
Server
localhost (1666)
CPU time
0.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
1011.1345112
33.72781683521
c
1011.1345112
33.72781683521
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
-
2
-
-1.36974 Ha
2
-
0
-
-0.43635 Ha
3
-
0
-
0.24339 Ha
4
-
0
-
0.78682 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING