WebMO Job Summary
62: H3Pt, Molecular Orbitals - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/genecp SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
H
3
Pt(1-)
Symmetry
C2V
RB3LYP Energy
-120.961512149 Hartree
Dipole Moment
1.3306 Debye
Server
localhost (2265)
CPU time
1.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
181.7645109
6.06301146175
b
94.6295234
3.15650113520
c
62.2310430
2.07580415515
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
A1
2
-
-3.69038 Ha
2
A1
2
-
-1.92209 Ha
3
B2
2
-
-1.91078 Ha
4
B1
2
-
-1.88215 Ha
5
A1
2
-
-0.1884 Ha
6
A1
2
-
-0.16101 Ha
7
B2
2
-
-0.08999 Ha
8
B1
2
-
-0.04291 Ha
9
A2
2
-
-0.03175 Ha
10
A1
2
-
-0.01491 Ha
11
B2
2
-
-0.00906 Ha
12
A1
0
-
0.10053 Ha
13
B1
0
-
0.14614 Ha
14
B2
0
-
0.19613 Ha
15
A1
0
-
0.21456 Ha
16
A1
0
-
0.30118 Ha
17
B1
0
-
0.30711 Ha
18
A1
0
-
0.44267 Ha
19
B2
0
-
0.4638 Ha
20
B1
0
-
0.55906 Ha
21
B2
0
-
0.56291 Ha
22
A2
0
-
0.56423 Ha
23
A1
0
-
0.63605 Ha
24
A1
0
-
0.72288 Ha
25
A1
0
-
1.17034 Ha
26
A1
0
-
1.25854 Ha
27
B2
0
-
1.28346 Ha
28
A1
0
-
2.24006 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM