WebMO Job Summary

557169: C8H12 cis 5,6-dimethyl-1,3-cyclohexadiene opening, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,calcFC) Geom=Connectivity FREQ
Stoichiometry C8H12
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -311.982910315 Hartree
ZPE 0.175428 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -311.798824 Hartree
Enthalpy -311.797879 Hartree
Free Energy -311.841230 Hartree
Cv 31.669 cal/mol-K
Entropy 91.238 cal/mol-K
Dipole Moment 0.8365 Debye
Server batch (570232)
CPU time 1497.6 sec

Geometry Sequence Energies

Step Energy  
0 -311.982910315  
1 -311.982910315  
2 -311.982910315  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.19802 0.07331805525
b 2.10685 0.07027695140
c 1.13968 0.03801563280

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A' -506.6451 3.0508
2 A" 40.9822 0.0001
3 A' 117.1620 0.1114
4 A" 125.0779 0.6417
5 A' 191.3787 1.1095
6 A" 250.6837 1.6442
7 A' 279.3328 1.5334
8 A" 375.2970 0.3448
9 A" 411.3977 0.3909
10 A' 419.1387 2.1348
11 A' 554.4488 2.6860
12 A" 582.8981 2.8686
13 A' 747.4421 24.7255
14 A" 787.8942 3.8637
15 A' 815.8458 16.9177
16 A" 857.7421 4.5072
17 A' 879.0437 1.1154
18 A" 923.3674 5.8531
19 A" 963.5958 10.1975
20 A" 994.7012 5.8327
21 A' 1010.7405 5.2439
22 A' 1035.0766 16.9647
23 A' 1054.5279 1.0831
24 A" 1063.2702 10.1774
25 A" 1132.2725 4.2354
26 A" 1148.0433 11.0638
27 A' 1159.8107 0.7631
28 A' 1213.5607 1.6003
29 A" 1275.4616 4.6229
30 A' 1297.2037 2.9834
31 A" 1336.3057 4.2419
32 A' 1368.2352 4.3346
33 A" 1428.3079 0.4249
34 A' 1440.2244 2.3273
35 A" 1476.0875 2.4647
36 A' 1514.4366 20.3470
37 A" 1514.4822 3.5729
38 A' 1520.3769 3.0563
39 A" 1521.7421 0.0001
40 A' 1542.9695 7.9921
41 A' 1560.6540 8.2584
42 A" 1640.9599 5.5779
43 A" 3024.6354 43.8524
44 A' 3025.3687 42.2903
45 A' 3083.1804 22.9834
46 A" 3084.5813 15.5684
47 A" 3104.9458 33.3449
48 A' 3106.3000 3.8940
49 A" 3117.6794 7.9292
50 A' 3118.7454 38.9958
51 A" 3149.7797 20.1530
52 A' 3169.4376 46.7101
53 A" 3198.3111 0.2724
54 A' 3248.8632 18.5776
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW.