WebMO Job Summary
76: Cl3Pt, 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
Cl
3
Pt(1-)
Symmetry
C2V
RB3LYP Energy
-164.175963537 Hartree
Dipole Moment
2.1321 Debye
Server
localhost (2989)
CPU time
2.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.7283435
0.09100774310
b
1.2103193
0.04037190622
c
0.8383980
0.02796594703
Molecular Orbitals
Show all
Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
A1
2
-
-3.79573 Ha
2
B2
2
-
-2.0264 Ha
3
A1
2
-
-2.02448 Ha
4
B1
2
-
-1.98057 Ha
5
A1
2
-
-0.62206 Ha
6
A1
2
-
-0.60657 Ha
7
B2
2
-
-0.5996 Ha
8
A1
2
-
-0.23623 Ha
9
A1
2
-
-0.22582 Ha
10
B2
2
-
-0.21106 Ha
11
A2
2
-
-0.17695 Ha
12
B1
2
-
-0.17548 Ha
13
B2
2
-
-0.16841 Ha
14
A1
2
-
-0.14446 Ha
15
B1
2
-
-0.1427 Ha
16
B2
2
-
-0.13109 Ha
17
B1
2
-
-0.11216 Ha
18
A1
2
-
-0.10911 Ha
19
B2
2
-
-0.106 Ha
20
A2
2
-
-0.09227 Ha
21
A1
0
-
-0.01329 Ha
22
A1
0
-
0.10499 Ha
23
B1
0
-
0.14477 Ha
24
A1
0
-
0.16358 Ha
25
B2
0
-
0.17107 Ha
26
B1
0
-
0.25684 Ha
27
A1
0
-
0.31556 Ha
28
B2
0
-
0.38727 Ha
29
B1
0
-
0.52449 Ha
30
A2
0
-
0.55301 Ha
31
B2
0
-
0.56128 Ha
32
A1
0
-
0.56553 Ha
33
A1
0
-
0.68317 Ha
34
A1
0
-
0.85375 Ha
35
B2
0
-
0.85498 Ha
36
B1
0
-
0.89198 Ha
37
A1
0
-
0.90797 Ha
38
B1
0
-
0.91686 Ha
39
A2
0
-
0.92329 Ha
40
B2
0
-
0.9466 Ha
41
A1
0
-
1.00337 Ha
42
B2
0
-
1.00693 Ha
43
A1
0
-
2.65499 Ha
44
A1
0
-
7.79225 Ha
45
B2
0
-
8.0995 Ha
46
A1
0
-
9.95595 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899