WebMO Job Summary
21: H3P, 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
P
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-343.140280572 Hartree
Dipole Moment
0.9616 Debye
Server
10.50.25.25 (29845)
CPU time
1.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
132.6741921
4.42553468440
b
132.6741921
4.42553468440
c
116.7580540
3.89462946396
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
A1
2
-
-77.07979 Ha
2
A1
2
-
-6.55526 Ha
3
E
2
-
-4.71698 Ha
4
E
2
-
-4.71698 Ha
5
A1
2
-
-4.71266 Ha
6
A1
2
-
-0.64858 Ha
7
E
2
-
-0.38793 Ha
8
E
2
-
-0.38793 Ha
9
A1
2
-
-0.27571 Ha
10
E
0
-
0.03202 Ha
11
E
0
-
0.03202 Ha
12
A1
0
-
0.11597 Ha
13
E
0
-
0.28153 Ha
14
E
0
-
0.28153 Ha
15
A1
0
-
0.30089 Ha
16
A1
0
-
0.38499 Ha
17
E
0
-
0.66314 Ha
18
E
0
-
0.66314 Ha
19
E
0
-
0.67815 Ha
20
E
0
-
0.67815 Ha
21
A1
0
-
0.68518 Ha
22
A1
0
-
0.93348 Ha
23
E
0
-
1.14499 Ha
24
E
0
-
1.14499 Ha
25
A1
0
-
3.40488 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU