WebMO Job Summary
379178: C2H4O2 chloroacetic acid Cs, Optimize + Vib Freq 12 proc + 10 - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
3
ClO
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-688.667319358 Hartree
ZPE
0.053448 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-688.608611 Hartree
Enthalpy
-688.607667 Hartree
Free Energy
-688.643625 Hartree
C
v
16.779 cal/mol-K
Entropy
75.681 cal/mol-K
Dipole Moment
2.9764 Debye
Server
batch (390362)
CPU time
278.3 sec
Geometry Sequence Energies
Step
Energy
0
-688.664991800
1
-688.667200753
2
-688.667309685
3
-688.667319358
4
-688.667319358
5
-688.667319358
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.43090
0.34793737206
b
2.30622
0.07692721876
c
1.91114
0.06374876849
Partial Charges
Atom
Symbol
Charge
1
C
-0.446953
2
C
0.580401
3
O
-0.417784
4
O
-0.560122
5
H
0.419222
6
H
0.227120
7
Cl
-0.029003
8
H
0.227120
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
51.2842
1.9692
2
A'
214.4068
0.1591
3
A'
397.8916
3.0012
4
A"
503.6872
24.7993
5
A'
612.0413
48.5713
6
A"
662.4632
109.8989
7
A'
787.2111
60.4917
8
A'
894.1048
3.2946
9
A"
955.8045
10.3247
10
A'
1153.5769
304.1891
11
A"
1209.9866
0.0497
12
A'
1304.8137
2.8011
13
A'
1395.6910
25.9171
14
A'
1482.6850
22.5922
15
A'
1880.0947
239.1182
16
A'
3106.6260
10.1579
17
A"
3158.7348
0.3373
18
A'
3689.9827
59.1808
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python