WebMO Job Summary
61834: C2H4O2-Acetic Acid, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
2
H
4
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-229.081786477 Hartree
ZPE
0.062055 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-229.015187 Hartree
Enthalpy
-229.014242 Hartree
Free Energy
-229.046864 Hartree
C
v
14.208 cal/mol-K
Entropy
68.658 cal/mol-K
Dipole Moment
1.5784 Debye
Server
class (62626)
CPU time
125.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-229.079987380
1
-229.081752096
2
-229.081781595
3
-229.081754533
4
-229.081784853
5
-229.081786249
6
-229.081786305
7
-229.081786374
8
-229.081786421
9
-229.081786460
10
-229.081786477
11
-229.081786477
12
-229.081786477
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.27671
0.37615055680
b
9.40878
0.31384311876
c
5.29784
0.17671692061
Partial Charges
Atom
Symbol
Charge
1
C
-0.515292
2
C
0.555799
3
O
-0.556258
4
H
0.408373
5
O
-0.450702
6
H
0.185941
7
H
0.185934
8
H
0.186206
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
75.11 (78.2410)
0.6157
2
A
403.03 (419.8231)
4.3808
3
A
523.82 (545.6471)
19.7296
4
A
558.71 (581.9892)
42.4198
5
A
660.35 (687.8686)
110.0676
6
A
831.68 (866.3287)
2.6277
7
A
969.01 (1009.3884)
60.4359
8
A
1036.70 (1079.8969)
9.1764
9
A
1176.99 (1226.0331)
213.7420
10
A
1309.62 (1364.1881)
27.0395
11
A
1376.74 (1434.1057)
54.3567
12
A
1440.94 (1500.9818)
13.8045
13
A
1445.15 (1505.3650)
8.5899
14
A
1783.79 (1858.1119)
286.4105
15
A
2949.99 (3072.9044)
2.0294
16
A
3009.24 (3134.6273)
5.5420
17
A
3059.53 (3187.0114)
6.1723
18
A
3538.88 (3686.3331)
40.7773
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
PICNIC: A SNACK IN THE GRASS.