WebMO Job Summary
67: H2ClPt parallel, 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
ClH
2
Pt(1-)
Symmetry
C2V
RB3LYP Energy
-135.335049496 Hartree
Dipole Moment
3.1117 Debye
Server
localhost (2521)
CPU time
2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
92.1694389
3.07444154916
b
2.7715860
0.09245015764
c
2.6906759
0.08975128721
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
A1
2
-
-3.73219 Ha
2
A1
2
-
-1.96102 Ha
3
B2
2
-
-1.95696 Ha
4
B1
2
-
-1.92247 Ha
5
A1
2
-
-0.57364 Ha
6
A1
2
-
-0.20872 Ha
7
A1
2
-
-0.17268 Ha
8
B2
2
-
-0.14031 Ha
9
B1
2
-
-0.12679 Ha
10
B2
2
-
-0.08003 Ha
11
A2
2
-
-0.0734 Ha
12
B1
2
-
-0.06433 Ha
13
A1
2
-
-0.05643 Ha
14
B2
2
-
-0.04225 Ha
15
A1
0
-
0.03328 Ha
16
B1
0
-
0.14347 Ha
17
A1
0
-
0.15469 Ha
18
B2
0
-
0.18974 Ha
19
B1
0
-
0.28625 Ha
20
A1
0
-
0.29056 Ha
21
A1
0
-
0.37431 Ha
22
B2
0
-
0.44968 Ha
23
A2
0
-
0.53633 Ha
24
B1
0
-
0.56362 Ha
25
B2
0
-
0.5713 Ha
26
A1
0
-
0.60982 Ha
27
A1
0
-
0.74399 Ha
28
B1
0
-
0.93559 Ha
29
B2
0
-
0.9429 Ha
30
A1
0
-
0.94382 Ha
31
A1
0
-
1.21183 Ha
32
B2
0
-
1.27852 Ha
33
A1
0
-
2.34586 Ha
34
A1
0
-
8.11509 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
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