WebMO Job Summary

379259: C6H12 3,3-dimethyl-1-butene Cs, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H12
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -235.848205153 Hartree
ZPE 0.165313 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -235.675167 Hartree
Enthalpy -235.674222 Hartree
Free Energy -235.713570 Hartree
Cv 28.882 cal/mol-K
Entropy 82.814 cal/mol-K
Dipole Moment 0.3199 Debye
Server batch (390443)
CPU time 284.2 sec

Geometry Sequence Energies

Step Energy  
0 -235.848204459  
1 -235.848205153  
2 -235.848205153  
3 -235.848205153  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.38176 0.14615978098
b 2.66256 0.08881344173
c 2.60911 0.08703054164

Partial Charges

Atom Symbol Charge
1 C 0.065976  
2 C -0.441290  
3 H 0.138347  
4 H 0.147493  
5 H 0.138896  
6 C -0.454093  
7 H 0.144523  
8 H 0.138338  
9 H 0.144523  
10 C -0.441290  
11 H 0.147493  
12 H 0.138347  
13 H 0.138896  
14 C -0.043346  
15 C -0.350704  
16 H 0.136845  
17 H 0.135148  
18 H 0.115898  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 104.5345 0.0083
2 A" 220.4962 0.0393
3 A' 256.6867 0.0205
4 A" 287.4733 0.0110
5 A' 289.1099 0.1304
6 A" 312.1637 0.0641
7 A' 347.7814 0.0846
8 A" 381.6038 0.1889
9 A' 398.1309 0.0931
10 A' 524.0615 0.1304
11 A" 696.5465 7.2128
12 A' 716.4455 0.1191
13 A' 892.5023 3.1901
14 A" 935.5157 16.5607
15 A" 937.8679 18.1308
16 A' 947.9286 0.4195
17 A" 971.9255 0.0112
18 A' 1024.1036 2.8409
19 A" 1046.4793 6.7875
20 A" 1058.0333 3.0885
21 A' 1100.0058 2.7508
22 A" 1239.5886 6.2844
23 A' 1245.2740 7.1465
24 A' 1308.0205 3.8458
25 A' 1350.1645 0.2254
26 A" 1422.6203 3.0875
27 A' 1424.2401 5.0983
28 A' 1447.5845 2.0950
29 A' 1475.9827 2.2876
30 A" 1509.4310 0.0279
31 A" 1515.7759 0.3562
32 A' 1520.0664 0.2945
33 A' 1531.5438 4.7130
34 A" 1532.8093 4.9092
35 A' 1549.3829 8.5208
36 A' 1726.2777 10.0236
37 A" 3035.7508 27.2996
38 A' 3039.0354 35.2267
39 A' 3048.0009 15.0113
40 A" 3100.0279 0.2973
41 A' 3104.5704 34.1803
42 A' 3111.5503 23.6730
43 A" 3111.8081 0.9131
44 A' 3116.4580 58.2644
45 A" 3116.6114 54.3738
46 A' 3123.9508 41.1322
47 A' 3167.3756 8.9419
48 A' 3240.6116 19.4403
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION.