WebMO Job Summary
66: Cl2Au, Molecular Orbitals - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/genecp SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
AuCl
2
(1-)
Symmetry
D*H
RB3LYP Energy
-165.551244191 Hartree
Dipole Moment
0.0000 Debye
Server
localhost (0)
CPU time
0.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
1.2275849
0.04094782464
c
1.2275849
0.04094782464
Molecular Orbitals
Show all
Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
SGG
2
-
-4.00642 Ha
2
SGU
2
-
-2.15159 Ha
3
PIU
2
-
-2.13204 Ha
4
PIU
2
-
-2.13204 Ha
5
SGG
2
-
-0.58994 Ha
6
SGU
2
-
-0.58111 Ha
7
SGG
2
-
-0.22965 Ha
8
PIG
2
-
-0.18249 Ha
9
PIG
2
-
-0.18249 Ha
10
SGU
2
-
-0.14692 Ha
11
DLTG
2
-
-0.14193 Ha
12
DLTG
2
-
-0.14192 Ha
13
PIU
2
-
-0.12617 Ha
14
PIU
2
-
-0.12617 Ha
15
SGG
2
-
-0.11524 Ha
16
PIG
2
-
-0.09297 Ha
17
PIG
2
-
-0.09297 Ha
18
SGG
0
-
0.11182 Ha
19
PIU
0
-
0.14202 Ha
20
PIU
0
-
0.14202 Ha
21
SGU
0
-
0.16839 Ha
22
PIU
0
-
0.25846 Ha
23
PIU
0
-
0.25846 Ha
24
SGU
0
-
0.402 Ha
25
DLTG
0
-
0.52435 Ha
26
DLTG
0
-
0.52436 Ha
27
PIG
0
-
0.56761 Ha
28
PIG
0
-
0.56761 Ha
29
SGG
0
-
0.69048 Ha
30
PIU
0
-
0.91931 Ha
31
PIU
0
-
0.91931 Ha
32
SGG
0
-
0.93637 Ha
33
PIG
0
-
0.93642 Ha
34
PIG
0
-
0.93642 Ha
35
SGU
0
-
0.99497 Ha
36
SGG
0
-
3.13897 Ha
37
SGU
0
-
7.99401 Ha
38
SGG
0
-
9.0887 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE.