WebMO Job Summary
225149: C7H7Cl benzyl chloride (acetonitrile), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Acetonitrile)
Method
B3LYP
Stoichiometry
C
7
H
7
Cl
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-731.274996838 Hartree
ZPE
0.119246 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-731.148822 Hartree
Enthalpy
-731.147878 Hartree
Free Energy
-731.188185 Hartree
C
v
25.884 cal/mol-K
Entropy
84.834 cal/mol-K
Dipole Moment
3.0237 Debye
Server
class (226153)
CPU time
1801.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-731.255844782
1
-731.274453331
2
-731.274877545
3
-731.274971945
4
-731.274996838
5
-731.274996838
6
-731.274996838
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.17732
0.13934039662
b
0.97749
0.03260555674
c
0.87780
0.02928025628
Partial Charges
Atom
Symbol
Charge
1
C
-0.417631
2
C
1.466170
3
C
-0.577360
4
C
-0.194419
5
C
-0.090897
6
C
-0.194419
7
C
-0.577360
8
H
0.108695
9
H
0.109218
10
H
0.108885
11
H
0.109218
12
H
0.108695
13
Cl
-0.285943
14
H
0.163574
15
H
0.163574
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
54.7941
2.3193
2
A'
108.8744
2.8855
3
A'
268.3850
7.0878
4
A"
335.3912
2.0090
5
A"
414.6040
0.0002
6
A'
475.5109
3.6681
7
A'
560.6358
50.1716
8
A'
633.4344
168.0299
9
A"
635.7017
0.1431
10
A'
709.8390
78.9840
11
A'
782.8283
15.9729
12
A'
823.7220
15.4163
13
A"
855.7962
0.0233
14
A"
911.3090
0.0053
15
A'
941.0862
2.0406
16
A"
987.9015
0.0054
17
A'
1009.8264
0.0401
18
A'
1018.9913
0.3159
19
A'
1047.1620
5.5138
20
A"
1099.3393
11.8529
21
A"
1162.4698
0.0177
22
A"
1179.5926
0.0693
23
A'
1200.2969
0.3925
24
A'
1232.4386
18.2807
25
A'
1276.3484
79.3618
26
A"
1330.1491
1.3103
27
A"
1367.1376
0.4827
28
A'
1485.8417
4.1699
29
A"
1487.6019
9.8749
30
A'
1529.9302
5.5228
31
A"
1619.0073
0.5212
32
A'
1637.7627
0.6589
33
A'
3109.1402
14.7187
34
A'
3163.5470
5.4023
35
A"
3165.5382
2.5360
36
A"
3172.8119
2.5094
37
A'
3173.9805
11.2171
38
A"
3182.3950
38.5425
39
A'
3191.6925
16.7055
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG