WebMO Job Summary
351616: Chloroacetic acid, Optimize + Vib Freq - Gaussian
Raw Output
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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
H
3
ClO
2
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-686.709681537 Hartree
MP2 Energy
-687.44777561093 Hartree
ZPE
0.054296 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-687.388315 Hartree
Enthalpy
-687.387370 Hartree
Free Energy
-687.422924 Hartree
C
v
16.531 cal/mol-K
Entropy
74.828 cal/mol-K
Dipole Moment
4.0725 Debye
Server
batch (360980)
CPU time
147 sec
Geometry Sequence Energies
Step
Energy
0
-686.709681537
1
-686.709681537
2
-686.709681537
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.35736
0.34548434170
b
2.35361
0.07850797901
c
1.94107
0.06474712583
Partial Charges
Atom
Symbol
Charge
1
C
-0.481618
2
C
0.791825
3
O
-0.587784
4
O
-0.707167
5
H
0.498914
6
H
0.279390
7
H
0.279390
8
Cl
-0.072950
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
69.5230
3.0553
2
A'
226.7983
0.3178
3
A'
411.1037
7.2804
4
A"
511.3947
50.5065
5
A'
616.5477
71.9109
6
A"
643.3244
146.9325
7
A'
821.7673
81.7040
8
A'
930.4883
11.2504
9
A"
988.3796
10.6014
10
A'
1166.3301
408.1720
11
A"
1245.9511
0.0915
12
A'
1330.6441
17.2172
13
A'
1437.7744
51.9936
14
A'
1505.7161
34.8718
15
A'
1850.5269
331.6759
16
A'
3167.3680
9.8531
17
A"
3234.0060
0.7417
18
A'
3675.7536
147.6653
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161