WebMO Job Summary
200: H3 linear, 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
3
(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
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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