WebMO Job Summary
410756: C6H5Cl chlorobenzene, 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
6
H
5
Cl
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-691.844966714 Hartree
ZPE
0.091207 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-691.748263 Hartree
Enthalpy
-691.747319 Hartree
Free Energy
-691.782887 Hartree
C
v
20.989 cal/mol-K
Entropy
74.858 cal/mol-K
Dipole Moment
1.9272 Debye
Server
batch (421923)
CPU time
249.4 sec
Geometry Sequence Energies
Step
Energy
0
-691.840230975
1
-691.844870289
2
-691.844962702
3
-691.844966714
4
-691.844966714
5
-691.844966714
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.67045
0.18914585236
b
1.55642
0.05191658290
c
1.22122
0.04073551443
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
189.6736
0.0254
2
B2
296.9879
0.1987
3
A1
415.5178
4.7925
4
A2
418.8369
0.0000
5
B1
479.6122
5.0193
6
B2
627.7705
0.2245
7
B1
698.4413
10.8389
8
A1
711.1455
26.4585
9
B1
756.0271
52.9957
10
A2
844.5086
0.0000
11
B1
914.5061
2.6618
12
A2
966.0943
0.0000
13
B1
994.9279
0.1846
14
A1
1015.3554
8.0688
15
A1
1049.8080
15.3601
16
B2
1106.0823
3.3511
17
A1
1108.0492
42.2581
18
B2
1192.8975
0.0783
19
A1
1207.7468
0.0089
20
B2
1334.2556
0.0002
21
B2
1356.1544
0.3963
22
B2
1492.6574
4.8936
23
A1
1526.4807
41.6119
24
A1
1642.8675
22.6307
25
B2
1644.0062
2.7114
26
A1
3188.8261
0.0690
27
B2
3197.7531
12.3135
28
A1
3210.8732
20.5817
29
B2
3222.8446
9.5263
30
A1
3224.7467
0.7551
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS