WebMO Job Summary

163443: C7H8 toluene CS, Optimize + Vib Freq - Gaussian

Calculated Quantities

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Geometry Sequence
Step Energy  
0 -271.566635940  
1 -271.566649544  
2 -271.566650483  
3 -271.566650483  
4 -271.566650483  
Animation speed  
Loop  
Stoichiometry C7H8
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -271.566650483 Hartree
ZPE 0.128311 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -271.432121 Hartree
Enthalpy -271.431177 Hartree
Free Energy -271.469137 Hartree
Cv 23.163 cal/mol-K
Entropy 79.893 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 5.53319 0.18456735159
b 2.50826 0.08366654774
c 1.74465 0.05819525987
Dipole Moment
0.3198 Debye
Vibrational Modes
Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 31.3741 0.2700
2 A' 211.2194 1.6846
3 A" 342.1958 0.2484
4 A" 416.9806 0.0045
5 A' 477.5728 5.1217
6 A' 528.4927 0.6070
7 A" 637.3329 0.0670
8 A' 711.4517 11.3623
9 A' 747.7321 39.4127
10 A' 801.6416 0.6322
11 A" 859.9614 0.0133
12 A' 910.7677 0.4226
13 A" 964.2545 0.0018
14 A' 992.4526 0.0495
15 A" 1012.2594 0.0000
16 A' 1018.3118 0.0541
17 A' 1059.7645 1.9403
18 A' 1076.2206 9.3060
19 A" 1121.7114 4.1103
20 A" 1192.0265 0.0664
21 A' 1214.7436 0.2144
22 A' 1238.9088 1.0752
23 A" 1349.3750 0.0951
24 A" 1367.6491 0.0163
25 A' 1442.5512 0.0150
26 A" 1490.8856 0.3112
27 A' 1518.2678 5.3037
28 A" 1529.0109 10.8546
29 A' 1548.9899 11.9659
30 A" 1645.5279 0.3277
31 A' 1667.6155 5.9887
32 A' 3039.9772 30.2304
33 A' 3096.7104 22.7170
34 A" 3123.2964 17.3779
35 A' 3172.2246 10.2820
36 A" 3173.9592 6.8123
37 A' 3186.3880 9.6354
38 A" 3194.8006 48.4300
39 A' 3207.4938 19.7301
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)
Quote OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL.
Server chem344 (764785)
CPU time 251.9 sec