WebMO Job Summary

251: HHe, Molecular Orbitals - Gaussian

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

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