WebMO Job Summary
110073: CH4 opt, 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
-40.5183891422 Hartree
ZPE
0.045224 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-40.470301 Hartree
Enthalpy
-40.469357 Hartree
Free Energy
-40.490489 Hartree
C
v
6.417 cal/mol-K
Entropy
44.475 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (112138)
CPU time
58 sec
Geometry Sequence Energies
Step
Energy
0
-40.5183619168
1
-40.5183891422
2
-40.5183891422
3
-40.5183891422
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
157.30135
5.24700824862
b
157.30135
5.24700824862
c
157.30135
5.24700824862
Partial Charges
Atom
Symbol
Charge
1
C
-0.628203
2
H
0.157051
3
H
0.157051
4
H
0.157051
5
H
0.157051
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
T2
1373.6980
15.4121
2
T2
1373.6980
15.4121
3
T2
1373.6980
15.4121
4
E
1594.0259
0.0000
5
E
1594.0259
0.0000
6
A1
3052.7624
0.0000
7
T2
3163.0047
26.4390
8
T2
3163.0047
26.4390
9
T2
3163.0047
26.4390
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751