WebMO Job Summary
31: CH4, Molecular Orbitals - Gaussian
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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
CH
4
Symmetry
TD
Basis
6-31G(d)
RB3LYP Energy
-40.5183833137 Hartree
Dipole Moment
0.0000 Debye
Server
localhost (16556)
CPU time
1.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
157.3018331
5.24702436310
b
157.3018331
5.24702436310
c
157.3018331
5.24702436310
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
A1
2
-
-10.16699 Ha
2
A1
2
-
-0.69027 Ha
3
T2
2
-
-0.38905 Ha
4
T2
2
-
-0.38905 Ha
5
T2
2
-
-0.38905 Ha
6
A1
0
-
0.11789 Ha
7
T2
0
-
0.17651 Ha
8
T2
0
-
0.17651 Ha
9
T2
0
-
0.17651 Ha
10
T2
0
-
0.53328 Ha
11
T2
0
-
0.53328 Ha
12
T2
0
-
0.53328 Ha
13
T2
0
-
0.89765 Ha
14
T2
0
-
0.89765 Ha
15
T2
0
-
0.89765 Ha
16
A1
0
-
0.94733 Ha
17
A1
0
-
1.09982 Ha
18
E
0
-
1.65654 Ha
19
E
0
-
1.65654 Ha
20
T2
0
-
2.24349 Ha
21
T2
0
-
2.24349 Ha
22
T2
0
-
2.24349 Ha
23
A1
0
-
4.1791 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman