WebMO Job Summary

611205: C8H12, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H12
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -312.047539062 Hartree
ZPE 0.179457 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -311.860174 Hartree
Enthalpy -311.859229 Hartree
Free Energy -311.899197 Hartree
Cv 30.902 cal/mol-K
Entropy 84.118 cal/mol-K
Dipole Moment 0.2843 Debye
Server short (2773603)
CPU time 1062.2 sec

Geometry Sequence Energies

Step Energy  
0 -312.033295249  
1 -312.046690668  
2 -312.047443821  
3 -312.047533392  
4 -312.047538227  
5 -312.047538844  
6 -312.047539062  
7 -312.047539062  
8 -312.047539062  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.35763 0.07864207178
b 2.28460 0.07620605319
c 1.63521 0.05454473441

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 100.4711 0.1313
2 B 174.7016 0.0521
3 B 242.6468 0.0257
4 A 254.6132 0.0083
5 A 285.2500 0.0287
6 B 290.7800 0.0022
7 B 426.8563 4.8260
8 A 431.3891 0.3852
9 A 561.7914 0.2352
10 B 567.7302 1.8300
11 A 635.6284 0.0756
12 B 720.9871 57.3458
13 A 753.9019 0.9733
14 A 802.4849 0.4458
15 B 863.2397 0.8991
16 B 929.4082 4.4063
17 A 937.6591 0.6825
18 B 979.4571 1.4729
19 A 988.9712 0.1922
20 A 1002.2001 1.4635
21 A 1017.8535 4.1298
22 B 1022.0235 1.0459
23 B 1062.7531 7.3398
24 B 1100.6352 1.6249
25 A 1128.1802 1.2248
26 A 1176.8879 0.1693
27 A 1196.0891 0.0869
28 B 1215.5485 0.6983
29 B 1327.7294 2.2180
30 A 1333.2657 0.3227
31 A 1367.3751 0.8176
32 B 1372.0509 0.5741
33 B 1413.1261 1.0999
34 A 1425.0171 0.0012
35 B 1433.8315 4.3455
36 A 1462.1763 0.1440
37 B 1522.4038 4.4976
38 A 1524.8802 7.3854
39 B 1528.2699 4.5268
40 A 1528.6812 0.0008
41 A 1659.0462 1.6088
42 B 1723.7855 0.9487
43 B 3017.8343 24.9185
44 A 3021.3002 23.6094
45 B 3040.2037 47.9676
46 A 3041.4688 28.6203
47 B 3105.5430 29.5914
48 A 3106.2470 29.8374
49 A 3122.2371 27.1755
50 B 3122.3333 26.3471
51 B 3161.1317 3.6312
52 A 3166.3069 4.6195
53 B 3182.2374 56.2754
54 A 3193.7339 29.2459
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA