WebMO Job Summary
199229: C2H2OCl2 chloroacetyl chloride, 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
2
Cl
2
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-1073.14282205 Hartree
ZPE
0.038774 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1073.098613 Hartree
Enthalpy
-1073.097669 Hartree
Free Energy
-1073.134805 Hartree
C
v
16.823 cal/mol-K
Entropy
78.159 cal/mol-K
Dipole Moment
2.2407 Debye
Server
class (200292)
CPU time
603.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-1073.12853419
1
-1073.14068390
2
-1073.13951313
3
-1073.13852138
4
-1073.13757219
5
-1073.14152165
6
-1073.14253800
7
-1073.14274155
8
-1073.14279711
9
-1073.14282039
10
-1073.14282186
11
-1073.14282205
12
-1073.14282205
13
-1073.14282205
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.87338
0.16255845903
b
2.01610
0.06724985723
c
1.55737
0.05194827149
Partial Charges
Atom
Symbol
Charge
1
C
-0.398322
2
C
0.219518
3
O
-0.267148
4
Cl
0.048139
5
Cl
0.039924
6
H
0.181052
7
H
0.176836
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
50.1356
3.2828
2
A
171.4576
2.2306
3
A
352.0607
3.5333
4
A
442.5908
10.1494
5
A
557.1729
54.7078
6
A
629.8603
86.9640
7
A
767.2617
21.0752
8
A
935.2774
1.4872
9
A
1035.0720
147.8157
10
A
1201.9945
36.7093
11
A
1283.9556
7.7015
12
A
1464.5082
7.1595
13
A
1860.0381
317.9066
14
A
3098.6436
4.5793
15
A
3169.6165
0.5513
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Not by the face shall a man be known, but by the mask. -- Karen Blixen