WebMO Job Summary
385731: CH4 methane, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
CH
4
Symmetry
TD
Basis
6-311+G(2d,p)
RB3LYP Energy
-40.534891226 Hartree
ZPE
0.044517 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-40.487505 Hartree
Enthalpy
-40.486561 Hartree
Free Energy
-40.507690 Hartree
C
v
6.473 cal/mol-K
Entropy
44.469 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (387314)
CPU time
93.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-40.5348912260
1
-40.5348912260
2
-40.5348912260
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
158.27427
5.27946136657
b
158.27427
5.27946136657
c
158.27427
5.27946136657
Partial Charges
Atom
Symbol
Charge
1
C
-0.448278
2
H
0.112069
3
H
0.112069
4
H
0.112069
5
H
0.112069
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
T2
1340.2938
15.5881
2
T2
1340.2938
15.5881
3
T2
1340.2938
15.5881
4
E
1557.2827
0.0000
5
E
1557.2827
0.0000
6
A1
3025.1902
0.0000
7
T2
3126.7132
23.1904
8
T2
3126.7132
23.1904
9
T2
3126.7132
23.1904
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984