WebMO Job Summary
33034: C2H4O2 acetic acid, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Method
B3LYP
Stoichiometry
C
2
H
4
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-229.177541858 Hartree
ZPE
0.061233 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-229.111725 Hartree
Enthalpy
-229.110780 Hartree
Free Energy
-229.143554 Hartree
C
v
14.364 cal/mol-K
Entropy
68.979 cal/mol-K
Dipole Moment
2.2990 Debye
Server
class (33303)
CPU time
264.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-229.142139511
1
-229.173012722
2
-229.177431961
3
-229.177532438
4
-229.177541858
5
-229.177541858
6
-229.177541858
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.37573
0.37945350847
b
9.45857
0.31550393439
c
5.33471
0.17794677143
Partial Charges
Atom
Symbol
Charge
1
C
-0.384119
2
C
0.535801
3
O
-0.410223
4
H
0.323597
5
O
-0.535262
6
H
0.149921
7
H
0.160142
8
H
0.160142
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
67.0179
0.3529
2
A'
431.3087
7.0856
3
A"
545.3780
58.0067
4
A'
583.3629
57.4312
5
A"
648.7064
120.8253
6
A'
863.1213
6.3114
7
A'
999.6783
120.6417
8
A"
1067.2644
13.4895
9
A'
1195.3904
334.1965
10
A'
1337.2415
55.1205
11
A'
1404.7460
68.7203
12
A'
1459.4475
31.3281
13
A"
1465.4736
14.0942
14
A'
1756.4410
599.3267
15
A'
3052.5683
0.7933
16
A"
3110.3363
3.2357
17
A'
3158.7294
7.8698
18
A'
3732.1372
109.8994
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE.