WebMO Job Summary

200: H3 linear, 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 H3(1-)
Symmetry D*H
Basis 6-31G(d)
RB3LYP Energy -1.66407635369 Hartree
Dipole Moment 0.0000 Debye
Server localhost (0)
CPU time 0.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 206.5963611 6.89131282616
c 206.5963611 6.89131282616

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 SGG 2 - -0.09253 Ha
2 SGU 2 - 0.10929 Ha
3 SGG 0 - 0.41468 Ha
4 SGG 0 - 1.0595 Ha
5 SGU 0 - 1.15827 Ha
6 SGG 0 - 1.25603 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Quote

Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949