WebMO Job Summary
13: CO, Molecular Orbitals - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
CO
Symmetry
C*V
Basis
6-31G(d)
RB3LYP Energy
-113.309453114 Hartree
Dipole Moment
0.0595 Debye
Server
10.50.25.25 (25053)
CPU time
1.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
56.9135703
1.89843235816
c
56.9135703
1.89843235816
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
-
2
-
-19.25806 Ha
2
-
2
-
-10.30437 Ha
3
-
2
-
-1.15784 Ha
4
-
2
-
-0.57004 Ha
5
-
2
-
-0.46739 Ha
6
-
2
-
-0.46739 Ha
7
-
2
-
-0.37146 Ha
8
-
0
-
-0.02182 Ha
9
-
0
-
-0.02182 Ha
10
-
0
-
0.2624 Ha
11
-
0
-
0.51174 Ha
12
-
0
-
0.51174 Ha
13
-
0
-
0.5752 Ha
14
-
0
-
0.74908 Ha
15
-
0
-
0.79951 Ha
16
-
0
-
0.91633 Ha
17
-
0
-
0.91633 Ha
18
-
0
-
1.37162 Ha
19
-
0
-
1.4791 Ha
20
-
0
-
1.4791 Ha
21
-
0
-
1.54034 Ha
22
-
0
-
1.54034 Ha
23
-
0
-
1.94247 Ha
24
-
0
-
1.94247 Ha
25
-
0
-
2.39557 Ha
26
-
0
-
2.59893 Ha
27
-
0
-
2.59893 Ha
28
-
0
-
2.94948 Ha
29
-
0
-
3.67305 Ha
30
-
0
-
3.90052 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI