WebMO Job Summary
377235: Methanol (CH3OH), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
4
O
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-115.0341278 Hartree
MP2 Energy
-115.34613541411 Hartree
ZPE
0.052596 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-115.290262 Hartree
Enthalpy
-115.289318 Hartree
Free Energy
-115.316257 Hartree
C
v
8.581 cal/mol-K
Entropy
56.697 cal/mol-K
Dipole Moment
1.9487 Debye
Server
batch (388052)
CPU time
13.6 sec
Geometry Sequence Energies
Step
Energy
0
-115.032373183
1
-115.033975575
2
-115.034161410
3
-115.034127800
4
-115.034127800
5
-115.034127800
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
127.21115
4.24330721489
b
24.70557
0.82408911034
c
23.81460
0.79436955015
Partial Charges
Atom
Symbol
Charge
1
C
-0.168838
2
O
-0.727946
3
H
0.434125
4
H
0.176053
5
H
0.143303
6
H
0.143303
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
351.3599
136.8624
2
A'
1083.9499
118.5499
3
A'
1113.3560
1.4367
4
A"
1204.1179
0.6561
5
A'
1417.8982
27.9375
6
A'
1539.2790
6.6498
7
A"
1565.0279
1.8444
8
A'
1578.4058
3.3504
9
A'
3074.8614
49.8674
10
A"
3141.7899
66.6552
11
A'
3221.6126
27.6140
12
A'
3795.1197
23.4138
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON