WebMO Job Summary
200503: Styrene, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
8
Symmetry
C1
Basis
6-31G(d)
RM062X Energy
-309.4996851 Hartree
ZPE
0.135033 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-309.357949 Hartree
Enthalpy
-309.357004 Hartree
Free Energy
-309.395944 Hartree
C
v
25.758 cal/mol-K
Entropy
81.955 cal/mol-K
Dipole Moment
0.1341 Debye
Server
batch (202892)
CPU time
1224.6 sec
Geometry Sequence Energies
Step
Energy
0
-309.499230217
1
-309.499533519
2
-309.499587857
3
-309.499673089
4
-309.499683828
5
-309.499685100
6
-309.499685100
7
-309.499685100
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.18012
0.17279020408
b
1.55070
0.05172578424
c
1.19712
0.03993162496
Partial Charges
Atom
Symbol
Charge
1
C
-0.161903
2
C
-0.163127
3
C
-0.164133
4
C
-0.195606
5
C
0.109155
6
C
-0.210842
7
H
0.160454
8
C
-0.126794
9
C
-0.383141
10
H
0.166684
11
H
0.161450
12
H
0.156991
13
H
0.159360
14
H
0.163796
15
H
0.163510
16
H
0.164146
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
51.3286
0.0620
2
A
208.5814
1.5952
3
A
246.6557
0.5326
4
A
414.4619
0.1216
5
A
437.7373
2.4342
6
A
462.6203
3.8631
7
A
558.1941
4.5478
8
A
630.6278
0.0230
9
A
663.4095
0.1196
10
A
719.1257
31.9700
11
A
796.2095
1.4082
12
A
807.6957
34.4122
13
A
871.0691
0.1889
14
A
944.8420
4.2694
15
A
957.2936
40.2519
16
A
991.0356
0.0670
17
A
1016.6883
0.1415
18
A
1019.5358
0.2878
19
A
1047.5238
11.7925
20
A
1050.4815
7.5454
21
A
1078.6132
0.4018
22
A
1132.0836
3.4520
23
A
1187.6360
0.0944
24
A
1219.2736
0.0710
25
A
1250.1232
1.6749
26
A
1334.4969
2.9874
27
A
1363.7649
0.6481
28
A
1373.1088
1.2724
29
A
1478.0944
5.8119
30
A
1510.3784
5.3989
31
A
1561.1247
10.8114
32
A
1676.9784
2.3828
33
A
1705.1715
2.0287
34
A
1751.6973
5.9710
35
A
3188.1494
11.4891
36
A
3198.2855
0.4638
37
A
3201.4074
8.2017
38
A
3209.3789
0.5574
39
A
3217.8509
9.7454
40
A
3225.8421
24.1044
41
A
3234.1415
9.4513
42
A
3279.9581
10.7813
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI