WebMO Job Summary
484827: C2H4Cl2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
4
Cl
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-999.016507414 Hartree
ZPE
0.057861 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-998.953815 Hartree
Enthalpy
-998.952870 Hartree
Free Energy
-998.987322 Hartree
C
v
15.805 cal/mol-K
Entropy
72.510 cal/mol-K
Dipole Moment
2.2716 Debye
Server
batch (497853)
CPU time
112.7 sec
Geometry Sequence Energies
Step
Energy
0
-999.013502338
1
-999.016180067
2
-999.016494330
3
-999.016507414
4
-999.016507414
5
-999.016507414
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.35442
0.21196063578
b
3.10170
0.10346157541
c
2.20689
0.07361392661
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
272.2715
0.1413
2
A'
273.5235
1.2010
3
A"
320.1569
1.1463
4
A'
404.2341
5.7673
5
A'
641.6351
14.9708
6
A"
671.3129
132.2765
7
A'
996.4370
16.2871
8
A"
1088.8431
40.8689
9
A'
1110.8227
3.5885
10
A"
1281.4355
47.6352
11
A'
1326.0775
16.3880
12
A'
1441.0875
7.5014
13
A'
1510.5151
6.9140
14
A"
1515.2729
1.7787
15
A'
3070.2337
6.6831
16
A"
3143.7271
8.8148
17
A'
3155.5710
0.7222
18
A'
3174.8412
9.8061
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870