WebMO Job Summary
62218: C2H4O2 acetic acid TS, Transition State Optimization - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity freq
Method
B3LYP
Stoichiometry
C
2
H
4
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-229.05923843 Hartree
ZPE
0.060124 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-228.994808 Hartree
Enthalpy
-228.993864 Hartree
Free Energy
-229.025772 Hartree
C
v
13.457 cal/mol-K
Entropy
67.155 cal/mol-K
Dipole Moment
3.1656 Debye
Server
class (63009)
CPU time
78.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-229.059238723
1
-229.059239026
2
-229.059238773
3
-229.059238532
4
-229.059238430
5
-229.059238430
6
-229.059238430
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.73099
0.35794729699
b
9.43701
0.31478477020
c
5.26321
0.17556178815
Partial Charges
Atom
Symbol
Charge
1
O
-0.386061
2
C
0.539904
3
O
-0.597316
4
H
0.415734
5
C
-0.512559
6
H
0.183339
7
H
0.165273
8
H
0.191686
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-564.87 (-588.4042)
132.4246
2
A
143.87 (149.8690)
0.6443
3
A
401.83 (418.5704)
0.4878
4
A
526.97 (548.9253)
19.0611
5
A
576.97 (601.0064)
12.4447
6
A
817.77 (851.8442)
33.4151
7
A
943.91 (983.2388)
90.6192
8
A
980.15 (1020.9864)
21.8982
9
A
1123.92 (1170.7540)
171.4272
10
A
1192.49 (1242.1793)
99.7349
11
A
1364.15 (1420.9861)
33.4233
12
A
1434.57 (1494.3449)
14.1386
13
A
1446.48 (1506.7529)
8.4128
14
A
1797.09 (1871.9686)
237.2539
15
A
2939.39 (3061.8617)
3.0110
16
A
2996.67 (3121.5288)
7.1866
17
A
3048.72 (3175.7465)
9.5039
18
A
3600.74 (3750.7733)
64.2693
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946