WebMO Job Summary
385458: C2H2Cl2 cis-1,2-dichloroethylene, 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
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-997.86607169 Hartree
ZPE
0.033961 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-997.827823 Hartree
Enthalpy
-997.826879 Hartree
Free Energy
-997.859764 Hartree
C
v
13.467 cal/mol-K
Entropy
69.214 cal/mol-K
Dipole Moment
1.8896 Debye
Server
class (387041)
CPU time
265.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-997.860774553
1
-997.865798194
2
-997.866066218
3
-997.866071690
4
-997.866071690
5
-997.866071690
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.64411
0.38840570165
b
2.44172
0.08144701225
c
2.01846
0.06732857836
Partial Charges
Atom
Symbol
Charge
1
C
-0.195513
2
C
-0.195513
3
Cl
0.060457
4
H
0.135055
5
Cl
0.060457
6
H
0.135055
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
165.4841
0.2404
2
A2
420.0028
0.0000
3
B2
569.4543
7.3670
4
A1
701.7101
20.1819
5
B1
708.0166
58.7523
6
B2
844.3284
88.6686
7
A2
903.9813
0.0000
8
A1
1212.9842
0.0116
9
B2
1317.7349
28.6188
10
A1
1644.4980
38.9661
11
B2
3199.7076
15.9056
12
A1
3219.4083
0.7904
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE.