WebMO Job Summary
385142: C2H3O2Cl chloroacetic acid Cs, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
H
3
ClO
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-688.784293475 Hartree
ZPE
0.052969 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-688.726039 Hartree
Enthalpy
-688.725095 Hartree
Free Energy
-688.761060 Hartree
C
v
16.941 cal/mol-K
Entropy
75.695 cal/mol-K
Dipole Moment
2.8660 Debye
Server
class (386725)
CPU time
376.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-688.742848429
1
-688.777461379
2
-688.783987638
3
-688.784282060
4
-688.784293475
5
-688.784293475
6
-688.784293475
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.55319
0.35201652738
b
2.31018
0.07705931014
c
1.91788
0.06397359069
Partial Charges
Atom
Symbol
Charge
1
C
-0.142041
2
C
0.292028
3
O
-0.386459
4
H
0.299858
5
O
-0.386639
6
Cl
-0.015660
7
H
0.169457
8
H
0.169457
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
52.8415
1.7530
2
A'
212.9476
0.4555
3
A'
396.5093
2.9246
4
A"
501.1320
31.1657
5
A'
611.9469
41.6082
6
A"
639.4117
95.7447
7
A'
781.1907
61.3571
8
A'
885.8339
6.9186
9
A"
939.1819
7.6736
10
A'
1126.2387
325.5795
11
A"
1200.0727
0.0010
12
A'
1282.5038
1.3144
13
A'
1365.1607
23.4796
14
A'
1451.9649
24.0292
15
A'
1836.4160
281.4355
16
A'
3085.5277
10.1097
17
A"
3134.9823
0.0578
18
A'
3746.7577
85.2423
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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