WebMO Job Summary
286525: CH4, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
4
Symmetry
TD
Basis
6-31G(d)
RB3LYP Energy
-40.5183891676 Hartree
ZPE
0.045230 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-40.470295 Hartree
Enthalpy
-40.469351 Hartree
Free Energy
-40.490482 Hartree
C
v
6.417 cal/mol-K
Entropy
44.475 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (294295)
CPU time
7 sec
Geometry Sequence Energies
Step
Energy
0
-40.5174348904
1
-40.5183877743
2
-40.5183891676
3
-40.5183891676
4
-40.5183891676
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
157.33005
5.24796557757
b
157.33005
5.24796557757
c
157.33005
5.24796557757
Partial Charges
Atom
Symbol
Charge
1
C
-0.628247
2
H
0.157062
3
H
0.157062
4
H
0.157062
5
H
0.157062
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
T2
1373.4987
15.4253
2
T2
1373.4987
15.4253
3
T2
1373.4987
15.4253
4
E
1593.9619
0.0000
5
E
1593.9619
0.0000
6
A1
3053.5976
0.0000
7
T2
3163.9228
26.4210
8
T2
3163.9228
26.4210
9
T2
3163.9228
26.4210
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST"