WebMO Job Summary

146416: C8H10 ethylbenzene Cs conformer 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C8H10
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -310.970836014 Hartree
ZPE 0.156046 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -310.807436 Hartree
Enthalpy -310.806492 Hartree
Free Energy -310.846981 Hartree
Cv 28.006 cal/mol-K
Entropy 85.216 cal/mol-K
Dipole Moment 0.3943 Debye
Server class (147401)
CPU time 2185.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -310.964040143  
1 -310.970649580  
2 -310.970823198  
3 -310.970835373  
4 -310.970836014  
5 -310.970836014  
6 -310.970836014  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.56653 0.15232304476
b 1.45898 0.04866633436
c 1.21151 0.04041162370

Partial Charges

Atom Symbol Charge
1 C -0.217663  
2 C -0.448361  
3 H 0.112439  
4 H 0.117417  
5 H 0.117417  
6 C 0.708437  
7 C -0.337476  
8 C -0.122638  
9 C -0.072910  
10 C -0.122638  
11 C -0.337476  
12 H 0.077666  
13 H 0.081719  
14 H 0.080687  
15 H 0.081719  
16 H 0.077666  
17 H 0.101996  
18 H 0.101996  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 41.1924 0.0081
2 A' 134.9523 0.8402
3 A" 219.0060 0.0234
4 A' 310.9473 0.1337
5 A" 355.8752 0.1234
6 A" 414.3829 0.0010
7 A' 499.8832 5.8519
8 A' 567.3101 7.8272
9 A" 638.6315 0.0300
10 A' 712.1310 45.7020
11 A' 764.6018 22.6655
12 A' 784.2512 6.2317
13 A" 792.5119 0.5536
14 A" 853.3624 0.0252
15 A' 919.5328 1.8529
16 A' 967.6663 1.3712
17 A" 974.6804 0.0013
18 A' 993.2174 0.0678
19 A' 1021.4000 0.0074
20 A' 1050.4392 4.0782
21 A" 1055.8382 2.7793
22 A' 1081.1227 7.0205
23 A" 1120.2172 3.2921
24 A" 1182.1354 0.0437
25 A' 1203.9927 0.2680
26 A' 1223.8821 0.2256
27 A" 1271.3857 0.0065
28 A" 1336.6295 0.1539
29 A' 1353.7379 2.0402
30 A" 1367.3939 0.3336
31 A' 1410.1481 2.6160
32 A" 1488.1702 4.5368
33 A' 1490.3385 0.9512
34 A" 1496.4094 9.6533
35 A' 1508.6544 4.0446
36 A' 1531.9399 11.5585
37 A" 1621.5120 0.7049
38 A' 1642.7363 6.5729
39 A' 3022.7228 28.2260
40 A' 3023.8320 33.4462
41 A" 3052.4114 6.8342
42 A' 3085.5486 44.7015
43 A" 3091.4275 32.9134
44 A' 3148.5934 9.8442
45 A" 3149.5648 6.4021
46 A' 3163.6025 4.6560
47 A" 3172.0127 32.2450
48 A' 3184.4792 15.0360
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU