WebMO Job Summary
324183: Benzyl chloride - molecular ion, 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
7
H
6
Cl(1+)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-730.261609399 Hartree
ZPE
0.108852 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-730.146139 Hartree
Enthalpy
-730.145195 Hartree
Free Energy
-730.184305 Hartree
C
v
24.830 cal/mol-K
Entropy
82.315 cal/mol-K
Dipole Moment
1.9008 Debye
Server
batch (331936)
CPU time
377.9 sec
Geometry Sequence Energies
Step
Energy
0
-730.220800951
1
-730.254265727
2
-730.260079303
3
-730.261438972
4
-730.261604529
5
-730.261609399
6
-730.261609399
7
-730.261609399
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.88302
0.16288001481
b
1.00000
0.03335640952
c
0.83002
0.02768648703
Partial Charges
Atom
Symbol
Charge
1
C
-0.116479
2
C
-0.075701
3
C
-0.115495
4
C
-0.126390
5
C
0.197971
6
C
-0.122715
7
H
0.220274
8
C
-0.271488
9
Cl
0.254536
10
H
0.276698
11
H
0.215006
12
H
0.218629
13
H
0.226556
14
H
0.218598
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
101.4079
0.0044
2
A'
181.7739
0.6912
3
A"
247.1410
6.1398
4
A'
371.5794
0.9574
5
A"
390.3560
0.0000
6
A"
442.1083
3.8573
7
A'
585.1085
13.9516
8
A'
609.9837
4.4337
9
A"
646.3787
37.3718
10
A"
791.8505
27.9717
11
A'
802.8795
44.1715
12
A"
841.3347
1.1418
13
A"
940.3453
15.3632
14
A'
962.4388
90.7684
15
A"
999.0535
3.1129
16
A'
1003.6148
19.8021
17
A"
1011.3557
0.1140
18
A'
1034.4053
5.2364
19
A"
1048.0086
1.1712
20
A'
1135.2699
6.5102
21
A'
1210.3650
6.7284
22
A'
1223.0131
41.4820
23
A'
1279.9598
39.4588
24
A'
1377.1487
37.0138
25
A'
1423.9880
38.5891
26
A'
1465.5941
163.8909
27
A'
1494.5111
92.9766
28
A'
1548.5832
130.0131
29
A'
1591.5153
1.0145
30
A'
1655.5430
311.4127
31
A'
3212.6230
5.9960
32
A'
3217.1651
1.9162
33
A'
3220.8740
1.0997
34
A'
3231.1544
1.2280
35
A'
3239.2800
2.1881
36
A'
3242.8515
0.7315
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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