WebMO Job Summary
127618: C8H8 styrene Cs, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
8
H
8
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-309.73927855 Hartree
ZPE
0.132732 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-309.599734 Hartree
Enthalpy
-309.598790 Hartree
Free Energy
-309.638213 Hartree
C
v
26.154 cal/mol-K
Entropy
82.973 cal/mol-K
Dipole Moment
0.2122 Debye
Server
class (128415)
CPU time
2462.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-309.726862779
1
-309.738678344
2
-309.739232875
3
-309.739277339
4
-309.739278550
5
-309.739278550
6
-309.739278550
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.21648
0.17400304313
b
1.54415
0.05150729976
c
1.19146
0.03974282769
Partial Charges
Atom
Symbol
Charge
1
C
-0.184207
2
C
-0.075761
3
C
-0.176786
4
C
-0.545863
5
C
0.980203
6
C
-0.169573
7
H
0.083670
8
C
-0.192033
9
C
-0.313967
10
H
0.097911
11
H
0.087757
12
H
0.079463
13
H
0.077320
14
H
0.083716
15
H
0.084109
16
H
0.084042
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
35.1833
0.0010
2
A"
203.7023
2.1227
3
A'
235.9903
0.4816
4
A"
410.7266
0.2863
5
A"
445.2769
10.1847
6
A'
449.0880
0.1175
7
A'
563.2243
5.5381
8
A'
636.6649
0.0315
9
A"
653.9905
0.0074
10
A"
706.2407
44.6114
11
A'
788.4543
0.0904
12
A"
793.6245
35.0335
13
A"
847.9746
0.3824
14
A"
926.9952
1.5909
15
A"
932.8002
43.2077
16
A"
975.3730
0.0104
17
A"
992.6104
0.1595
18
A'
1017.7532
0.3906
19
A"
1024.9976
15.8706
20
A'
1043.4395
5.6288
21
A'
1056.8388
0.2107
22
A'
1111.1903
4.9562
23
A'
1183.6473
0.2167
24
A'
1206.0335
0.1016
25
A'
1225.0709
1.7760
26
A'
1318.0476
2.7677
27
A'
1345.8264
0.6440
28
A'
1367.3487
2.2019
29
A'
1456.4961
5.5073
30
A'
1487.5174
3.6032
31
A'
1532.0873
9.2696
32
A'
1614.5939
3.2240
33
A'
1640.0782
1.3379
34
A'
1684.6929
17.1747
35
A'
3127.5241
12.4980
36
A'
3142.1764
2.7980
37
A'
3155.4460
7.1747
38
A'
3162.1437
0.0986
39
A'
3171.7739
14.0341
40
A'
3180.4602
25.7480
41
A'
3188.0660
10.2784
42
A'
3221.2708
10.8558
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin