WebMO Job Summary
350728: Trichloroacetic acid, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
2
HCl
3
O
2
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-1604.46922464 Hartree
MP2 Energy
-1605.4806335809 Hartree
ZPE
0.034062 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1605.439305 Hartree
Enthalpy
-1605.438361 Hartree
Free Energy
-1605.480195 Hartree
C
v
24.089 cal/mol-K
Entropy
88.048 cal/mol-K
Dipole Moment
2.3513 Debye
Server
batch (360064)
CPU time
855.3 sec
Geometry Sequence Energies
Step
Energy
0
-1604.46884834
1
-1604.46903025
2
-1604.46919356
3
-1604.46929490
4
-1604.46922464
5
-1604.46922464
6
-1604.46922464
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.51207
0.05043722614
b
1.39868
0.04665494287
c
1.26604
0.04223054871
Partial Charges
Atom
Symbol
Charge
1
C
-0.385968
2
C
0.841832
3
O
-0.544322
4
O
-0.681098
5
H
0.515797
6
Cl
0.081374
7
Cl
0.081390
8
Cl
0.090994
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
30.8010
2.0273
2
A
194.9853
0.0762
3
A
200.8798
1.4368
4
A
285.1716
0.4422
5
A
294.9607
0.0137
6
A
304.2982
0.2824
7
A
434.2127
1.2191
8
A
451.1994
3.1067
9
A
558.8807
108.1119
10
A
652.1258
135.0386
11
A
713.6472
206.1338
12
A
864.2734
124.1119
13
A
885.6200
272.3375
14
A
979.0411
19.7071
15
A
1191.4506
261.5009
16
A
1404.4008
89.0498
17
A
1846.9798
324.1761
18
A
3658.6267
211.7194
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO.