WebMO Job Summary

146398: C7H8 toluene, 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 C7H8
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -271.646052014 Hartree
ZPE 0.127254 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -271.512548 Hartree
Enthalpy -271.511603 Hartree
Free Energy -271.549759 Hartree
Cv 23.301 cal/mol-K
Entropy 80.305 cal/mol-K
Dipole Moment 0.3932 Debye
Server class (147383)
CPU time 999.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -271.639737294  
1 -271.645896181  
2 -271.646039906  
3 -271.646051477  
4 -271.646052014  
5 -271.646052014  
6 -271.646052014  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.57194 0.18585991246
b 2.52294 0.08415621983
c 1.75552 0.05855784404

Partial Charges

Atom Symbol Charge
1 C -0.566898  
2 C 0.805856  
3 C -0.381829  
4 C -0.083805  
5 C -0.087601  
6 C -0.083805  
7 C -0.381829  
8 H 0.078526  
9 H 0.081704  
10 H 0.080764  
11 H 0.081704  
12 H 0.078526  
13 H 0.138232  
14 H 0.120228  
15 H 0.120228  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 26.1919 0.2077
2 A' 207.3737 2.2479
3 A" 344.5891 0.3642
4 A" 414.7929 0.0042
5 A' 474.8668 9.3030
6 A' 529.5714 0.5132
7 A" 639.1338 0.0770
8 A' 709.1578 28.1895
9 A' 740.8245 48.9635
10 A' 798.9673 0.7586
11 A" 853.0586 0.0271
12 A' 908.5614 0.7643
13 A" 974.7090 0.0000
14 A' 991.8796 0.0317
15 A" 1001.5254 0.1291
16 A' 1020.9232 0.1655
17 A' 1050.7926 3.0508
18 A' 1064.6139 7.6189
19 A" 1111.2558 5.4633
20 A" 1182.1623 0.0546
21 A' 1204.8293 0.3845
22 A' 1227.7780 1.3833
23 A" 1323.0148 0.0402
24 A" 1362.1225 0.0057
25 A' 1415.8374 0.9400
26 A" 1472.0228 0.1581
27 A' 1490.1296 6.7684
28 A" 1504.4896 13.1405
29 A' 1532.8649 13.2633
30 A" 1622.3861 0.2445
31 A' 1643.9399 8.8376
32 A' 3020.0271 27.6044
33 A' 3071.5788 17.9810
34 A" 3097.3395 15.5714
35 A' 3150.5223 8.9074
36 A" 3151.8876 5.9579
37 A' 3164.6512 6.1739
38 A" 3172.6493 33.7919
39 A' 3184.9123 13.5476
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS