WebMO Job Summary
385459: C2H2Cl2 geminal-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
-997.863635918 Hartree
ZPE
0.033473 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-997.825875 Hartree
Enthalpy
-997.824931 Hartree
Free Energy
-997.857614 Hartree
C
v
13.988 cal/mol-K
Entropy
68.786 cal/mol-K
Dipole Moment
1.3814 Debye
Server
class (387042)
CPU time
225.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-997.861193550
1
-997.863578595
2
-997.863635918
3
-997.863635918
4
-997.863635918
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.42613
0.24770903343
b
3.34879
0.11170361064
c
2.30800
0.07698659317
Partial Charges
Atom
Symbol
Charge
1
C
0.297468
2
C
-0.733421
3
H
0.131154
4
H
0.131154
5
Cl
0.086823
6
Cl
0.086823
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
297.1759
0.0009
2
B2
379.2454
0.2287
3
B1
474.6068
6.3411
4
A1
594.0834
15.4466
5
A2
690.9636
0.0000
6
B2
765.1241
108.9867
7
B1
901.6190
47.9204
8
B2
1098.2261
94.0239
9
A1
1407.3706
0.1687
10
A1
1658.8775
81.7769
11
A1
3166.2307
2.2206
12
B2
3259.6257
0.2783
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER.