WebMO Job Summary
514131: C7H7Cl benzyl chloride, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
7
Cl
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-731.160243979 Hartree
ZPE
0.120133 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-731.033186 Hartree
Enthalpy
-731.032242 Hartree
Free Energy
-731.072804 Hartree
C
v
25.691 cal/mol-K
Entropy
85.370 cal/mol-K
Dipole Moment
2.4586 Debye
Server
batch (527171)
CPU time
620.7 sec
Geometry Sequence Energies
Step
Energy
0
-731.140376111
1
-731.159982934
2
-731.160196946
3
-731.160237106
4
-731.160243979
5
-731.160243979
6
-731.160243979
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.18778
0.13968930466
b
0.97143
0.03240341690
c
0.87123
0.02906110467
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
39.2507
1.1059
2
A'
111.1145
1.5371
3
A'
271.9264
3.2010
4
A"
328.4747
0.7340
5
A"
415.5817
0.0099
6
A'
480.1976
0.4850
7
A'
567.9497
19.5139
8
A"
635.4593
0.0524
9
A'
667.5971
79.8962
10
A'
711.7784
40.7555
11
A'
785.8216
6.8367
12
A'
826.3801
10.7267
13
A"
858.2895
0.0029
14
A"
924.5537
0.0414
15
A'
931.4944
0.6378
16
A"
968.3427
0.0064
17
A'
999.4365
0.0144
18
A'
1019.1232
0.4439
19
A'
1057.9749
0.7525
20
A"
1112.6440
4.3291
21
A"
1185.1153
0.2241
22
A"
1194.4707
0.0014
23
A'
1214.5629
0.3259
24
A'
1240.5168
10.1046
25
A'
1313.8866
56.3403
26
A"
1361.4732
0.0898
27
A"
1369.5035
0.9488
28
A"
1503.5138
7.6153
29
A'
1516.2012
2.2541
30
A'
1547.1444
3.3398
31
A"
1645.9740
0.3134
32
A'
1664.7564
0.2133
33
A'
3114.6345
16.7296
34
A"
3174.1833
3.5577
35
A'
3181.0209
4.2704
36
A"
3183.9555
3.4016
37
A'
3192.9472
9.8094
38
A"
3202.4552
35.1305
39
A'
3212.4842
16.6882
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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