WebMO Job Summary
385460: C2H2Cl2 trans-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
C2H
Basis
6-311+G(2d,p)
RB3LYP Energy
-997.865770027 Hartree
ZPE
0.033643 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-997.827582 Hartree
Enthalpy
-997.826638 Hartree
Free Energy
-997.859627 Hartree
C
v
13.888 cal/mol-K
Entropy
69.433 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (387043)
CPU time
237.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-997.862925146
1
-997.865664899
2
-997.865767472
3
-997.865770027
4
-997.865770027
5
-997.865770027
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
53.38082
1.78059249242
b
1.51809
0.05063803173
c
1.47611
0.04923772966
Partial Charges
Atom
Symbol
Charge
1
C
-0.204251
2
C
-0.204251
3
Cl
0.062358
4
H
0.141893
5
H
0.141893
6
Cl
0.062358
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
AU
211.2740
0.1701
2
BU
237.6969
3.1199
3
AG
348.4745
0.0000
4
BG
797.4018
0.0000
5
BU
802.3811
137.1177
6
AG
841.2156
0.0000
7
AU
924.3608
58.7862
8
BU
1219.8684
21.1268
9
AG
1299.2109
0.0000
10
AG
1640.7751
0.0000
11
BU
3221.4567
15.9880
12
AG
3223.2694
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905