WebMO Job Summary
59: COAu, 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
CAuO(1+)
Symmetry
C*V
RB3LYP Energy
-248.449575403 Hartree
Dipole Moment
0.1685 Debye
Server
localhost (817)
CPU time
1.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
2.8843123
0.09621030226
c
2.8843123
0.09621030226
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
-
2
-
-19.52631 Ha
2
-
2
-
-10.62406 Ha
3
-
2
-
-4.4715 Ha
4
-
2
-
-2.62284 Ha
5
-
2
-
-2.59582 Ha
6
-
2
-
-2.59582 Ha
7
-
2
-
-1.44249 Ha
8
-
2
-
-0.85203 Ha
9
-
2
-
-0.75871 Ha
10
-
2
-
-0.73268 Ha
11
-
2
-
-0.73268 Ha
12
-
2
-
-0.62189 Ha
13
-
2
-
-0.62189 Ha
14
-
2
-
-0.59942 Ha
15
-
2
-
-0.59942 Ha
16
-
2
-
-0.57109 Ha
17
-
0
-
-0.36659 Ha
18
-
0
-
-0.31531 Ha
19
-
0
-
-0.31531 Ha
20
-
0
-
-0.1812 Ha
21
-
0
-
-0.1812 Ha
22
-
0
-
-0.11692 Ha
23
-
0
-
-0.05849 Ha
24
-
0
-
-0.04346 Ha
25
-
0
-
-0.04346 Ha
26
-
0
-
-0.00662 Ha
27
-
0
-
0.10275 Ha
28
-
0
-
0.10275 Ha
29
-
0
-
0.12973 Ha
30
-
0
-
0.12973 Ha
31
-
0
-
0.21947 Ha
32
-
0
-
0.21947 Ha
33
-
0
-
0.25764 Ha
34
-
0
-
0.35209 Ha
35
-
0
-
0.43183 Ha
36
-
0
-
0.57679 Ha
37
-
0
-
0.57679 Ha
38
-
0
-
0.6054 Ha
39
-
0
-
1.41408 Ha
40
-
0
-
4.15594 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE.