WebMO Job Summary
254282: C2H2Cl2 gem, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
2
Cl
2
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-997.775290482 Hartree
ZPE
0.033737 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-997.737274 Hartree
Enthalpy
-997.736330 Hartree
Free Energy
-997.769009 Hartree
C
v
13.958 cal/mol-K
Entropy
68.779 cal/mol-K
Dipole Moment
1.5107 Debye
Server
batch (259629)
CPU time
22.8 sec
Geometry Sequence Energies
Step
Energy
0
-997.772786177
1
-997.775251066
2
-997.775290482
3
-997.775290482
4
-997.775290482
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.39217
0.24657624976
b
3.32309
0.11084635091
c
2.29251
0.07646990239
Partial Charges
Atom
Symbol
Charge
1
C
-0.150878
2
C
-0.296462
3
H
0.185853
4
H
0.185853
5
Cl
0.037818
6
Cl
0.037818
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
300.4120
0.0578
2
B2
379.7672
0.2206
3
B1
470.3936
3.1269
4
A1
598.2158
17.3029
5
A2
695.3701
0.0000
6
B2
773.7382
105.4107
7
B1
890.5707
49.4001
8
B2
1104.4279
104.7209
9
A1
1422.9312
0.4310
10
A1
1684.0193
67.3327
11
A1
3198.3260
1.6925
12
B2
3290.5427
0.0196
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934