WebMO Job Summary
64: ClAu, Molecular Orbitals - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/genecp SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
AuCl
Symmetry
C*V
RB3LYP Energy
-150.416796089 Hartree
Dipole Moment
4.0718 Debye
Server
localhost (0)
CPU time
0.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
3.0420102
0.10147053799
c
3.0420102
0.10147053799
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
-
2
-
-4.20679 Ha
2
-
2
-
-2.35286 Ha
3
-
2
-
-2.33512 Ha
4
-
2
-
-2.33512 Ha
5
-
2
-
-0.77788 Ha
6
-
2
-
-0.40871 Ha
7
-
2
-
-0.37638 Ha
8
-
2
-
-0.37638 Ha
9
-
2
-
-0.34741 Ha
10
-
2
-
-0.3474 Ha
11
-
2
-
-0.31133 Ha
12
-
2
-
-0.29105 Ha
13
-
2
-
-0.29105 Ha
14
-
0
-
-0.17041 Ha
15
-
0
-
-0.02061 Ha
16
-
0
-
-0.02061 Ha
17
-
0
-
0.0143 Ha
18
-
0
-
0.10161 Ha
19
-
0
-
0.10161 Ha
20
-
0
-
0.15375 Ha
21
-
0
-
0.33893 Ha
22
-
0
-
0.33894 Ha
23
-
0
-
0.35513 Ha
24
-
0
-
0.35513 Ha
25
-
0
-
0.42398 Ha
26
-
0
-
0.75773 Ha
27
-
0
-
0.75773 Ha
28
-
0
-
0.76822 Ha
29
-
0
-
2.68478 Ha
30
-
0
-
8.16921 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY