WebMO Job Summary

196: C9H12, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C9H12
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -350.202399367 Hartree
ZPE 0.183164 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -350.011892 Hartree
Enthalpy -350.010948 Hartree
Free Energy -350.050979 Hartree
Cv 29.313 cal/mol-K
Entropy 84.253 cal/mol-K
Dipole Moment 0.0855 Debye
Server localhost (1086)
CPU time 314.3 sec

Geometry Sequence Energies

Step Energy  
0 -350.181412249  
1 -350.202198601  
2 -350.202393101  
3 -350.202399367  
4 -350.202399367  
5 -350.202399367  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.74345 0.05815523218
b 1.73463 0.05786102865
c 0.88381 0.02948072830

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" -50.3732 0.1562
2 A" -37.1035 0.1176
3 A" -35.2772 0.2323
4 A" 175.3922 3.7352
5 A" 219.6134 0.0065
6 A" 233.0002 0.0043
7 A' 270.7229 0.3656
8 A' 271.0302 0.3883
9 A' 460.2474 0.0978
10 A' 521.8741 0.8591
11 A' 523.3839 0.9521
12 A" 526.2485 0.0069
13 A" 531.7777 0.0060
14 A' 578.7139 0.0159
15 A" 707.8461 3.8099
16 A" 860.9319 17.6951
17 A" 896.5385 0.0019
18 A" 900.0415 0.0011
19 A' 947.6020 2.0144
20 A' 955.4220 0.2526
21 A' 1014.8690 0.1225
22 A' 1038.5674 7.1575
23 A' 1046.0901 0.6272
24 A' 1049.4484 0.8243
25 A" 1073.3841 0.2254
26 A" 1074.5781 9.6355
27 A" 1075.2560 2.4030
28 A' 1197.7992 0.0871
29 A' 1205.4740 0.1157
30 A' 1323.4938 0.9855
31 A' 1331.6385 0.4476
32 A' 1357.2929 0.2790
33 A' 1440.5435 0.0002
34 A' 1440.7062 0.0045
35 A' 1444.2847 0.0086
36 A' 1479.8946 0.0099
37 A' 1482.0726 0.1137
38 A" 1515.2491 5.1541
39 A" 1515.6701 7.1577
40 A" 1516.3787 3.0230
41 A' 1524.5998 0.1247
42 A' 1538.7766 16.7184
43 A' 1539.9069 19.9022
44 A' 1659.6108 19.0988
45 A' 1662.5251 22.1426
46 A' 3041.4373 50.1294
47 A' 3041.5519 46.3211
48 A' 3042.4914 5.0235
49 A" 3092.8252 8.9894
50 A" 3093.0781 17.6214
51 A" 3093.5740 40.0774
52 A' 3122.3928 0.2285
53 A' 3122.5189 34.1079
54 A' 3122.8152 17.8605
55 A' 3161.2162 25.5970
56 A' 3166.1528 25.0225
57 A' 3171.1439 14.7705
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON