WebMO Job Summary
567313: 9. Acetic Acid (C2H4O2), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
4
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RHF Energy
-227.887288154 Hartree
MP2 Energy
-228.61623739986 Hartree
ZPE
0.062163 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-228.549519 Hartree
Enthalpy
-228.548575 Hartree
Free Energy
-228.581225 Hartree
C
v
14.263 cal/mol-K
Entropy
68.718 cal/mol-K
Dipole Moment
1.9891 Debye
Server
chem344 (2213351)
CPU time
1628.6 sec
Geometry Sequence Energies
Step
Energy
0
-227.886919208
1
-227.887299684
2
-227.887317213
3
-227.887316836
4
-227.887288154
5
-227.887288154
6
-227.887288154
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.25321
0.37536668117
b
9.49540
0.31673245095
c
5.31945
0.17743775262
Partial Charges
Atom
Symbol
Charge
1
C
-0.380972
2
C
0.680211
3
O
-0.505541
4
H
0.324514
5
O
-0.571674
6
H
0.154445
7
H
0.149459
8
H
0.149556
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
75.8807
0.2230
2
A
425.2994
4.2605
3
A
548.3750
33.6258
4
A
586.1456
36.4080
5
A
659.7029
93.2669
6
A
868.4382
7.2037
7
A
1006.2902
77.7037
8
A
1080.2813
5.6074
9
A
1203.9412
212.5720
10
A
1347.0689
44.4644
11
A
1433.1487
51.5237
12
A
1501.7109
17.0042
13
A
1508.2725
9.3599
14
A
1799.7284
294.3316
15
A
3094.6285
1.0659
16
A
3175.3048
1.3226
17
A
3214.3826
2.0862
18
A
3757.7650
79.4249
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX