WebMO Job Summary
350725: Acetic Acid, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
2
H
4
O
2
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-227.815377839 Hartree
MP2 Energy
-228.42540887262 Hartree
ZPE
0.062882 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-228.358021 Hartree
Enthalpy
-228.357076 Hartree
Free Energy
-228.389586 Hartree
C
v
14.071 cal/mol-K
Entropy
68.423 cal/mol-K
Dipole Moment
2.2861 Debye
Server
batch (360061)
CPU time
113.5 sec
Geometry Sequence Energies
Step
Energy
0
-227.815205075
1
-227.815320231
2
-227.815340859
3
-227.815370426
4
-227.815377839
5
-227.815377839
6
-227.815377839
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.19143
0.37330592219
b
9.46631
0.31576211300
c
5.29728
0.17669824102
Partial Charges
Atom
Symbol
Charge
1
C
-0.574128
2
C
0.765115
3
O
-0.621627
4
O
-0.711384
5
H
0.486440
6
H
0.221708
7
H
0.212142
8
H
0.221735
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
84.5534
1.0585
2
A
432.3660
6.2000
3
A
559.3341
34.2075
4
A
582.4307
66.7288
5
A
672.4596
153.9800
6
A
890.8049
4.2827
7
A
1034.2213
97.1122
8
A
1099.8573
10.7425
9
A
1227.1895
285.6250
10
A
1384.0760
57.2544
11
A
1463.2778
92.6884
12
A
1523.5076
22.6527
13
A
1525.5640
13.8937
14
A
1834.8285
381.7349
15
A
3131.9261
0.6618
16
A
3218.2030
1.9767
17
A
3255.5810
5.2148
18
A
3681.9298
108.7538
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO.