WebMO Job Summary
417782: C5H6Cl2 (R), 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
5
H
6
Cl
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1114.49182603 Hartree
ZPE
0.097564 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1114.387144 Hartree
Enthalpy
-1114.386199 Hartree
Free Energy
-1114.427138 Hartree
C
v
25.005 cal/mol-K
Entropy
86.162 cal/mol-K
Dipole Moment
1.4913 Debye
Server
batch (428948)
CPU time
1242.5 sec
Geometry Sequence Energies
Step
Energy
0
-1114.48360979
1
-1114.48973232
2
-1114.49018446
3
-1114.49039404
4
-1114.49067764
5
-1114.49074341
6
-1114.49115305
7
-1114.49156763
8
-1114.49177188
9
-1114.49181746
10
-1114.49182449
11
-1114.49182603
12
-1114.49182603
13
-1114.49182603
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.85096
0.22852342736
b
0.66597
0.02221436805
c
0.62134
0.02072567149
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
58.7116
1.4498
2
A
117.6923
1.8064
3
A
213.6544
0.9531
4
A
273.9352
1.0718
5
A
324.9650
2.7683
6
A
417.8535
6.7267
7
A
433.5668
6.2405
8
A
554.2457
12.3613
9
A
729.5049
41.5106
10
A
777.5208
12.0375
11
A
823.9392
22.6790
12
A
856.3986
10.0746
13
A
875.0675
87.8794
14
A
980.5155
2.8178
15
A
1003.6107
6.6348
16
A
1061.5701
1.7268
17
A
1064.1046
5.7670
18
A
1119.4888
1.2455
19
A
1188.5756
2.3213
20
A
1236.6545
0.8336
21
A
1262.3630
6.5051
22
A
1281.4345
0.4053
23
A
1322.8351
20.0660
24
A
1329.3963
37.6518
25
A
1485.5295
6.0235
26
A
1505.6067
3.2665
27
A
1753.3213
29.0896
28
A
3067.8183
15.4694
29
A
3072.7588
3.5696
30
A
3121.5489
5.2035
31
A
3128.1341
11.3988
32
A
3149.0608
16.6969
33
A
3234.2921
6.4936
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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