WebMO Job Summary
265039: CH4O methanol, 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
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-115.714406952 Hartree
ZPE
0.051470 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-115.659639 Hartree
Enthalpy
-115.658695 Hartree
Free Energy
-115.685665 Hartree
C
v
8.680 cal/mol-K
Entropy
56.764 cal/mol-K
Dipole Moment
1.6948 Debye
Server
batch (272913)
CPU time
14.7 sec
Geometry Sequence Energies
Step
Energy
0
-115.711564032
1
-115.714313989
2
-115.714406952
3
-115.714406952
4
-115.714406952
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
127.25290
4.24469984498
b
24.77325
0.82634667214
c
23.88436
0.79669649328
Partial Charges
Atom
Symbol
Charge
1
C
-0.205114
2
O
-0.605333
3
H
0.390497
4
H
0.129259
5
H
0.129259
6
H
0.161433
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
339.4895
127.8276
2
A'
1066.4589
119.9671
3
A'
1096.3204
1.5509
4
A"
1182.4339
0.6122
5
A'
1399.1582
28.0314
6
A'
1511.0081
7.4670
7
A"
1524.3208
1.5920
8
A'
1541.6812
4.0749
9
A'
2998.7856
64.7141
10
A"
3040.8790
85.8953
11
A'
3134.4365
34.6219
12
A'
3757.6543
11.2794
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER