WebMO Job Summary

366780: C6H10 TS ring breaking s-cis,E,E-2,4-hexadiene, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE
Stoichiometry C6H10
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -234.556200963 Hartree
ZPE 0.139987 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -234.409112 Hartree
Enthalpy -234.408168 Hartree
Free Energy -234.446827 Hartree
Cv 24.764 cal/mol-K
Entropy 81.366 cal/mol-K
Dipole Moment 0.6290 Debye
Server batch (377204)
CPU time 736.2 sec

Geometry Sequence Energies

Step Energy  
0 -234.556200833  
1 -234.555307835  
2 -234.555801550  
3 -234.556032763  
4 -234.556746126  
5 -234.555217403  
6 -234.554959498  
7 -234.556593132  
8 -234.555885344  
9 -234.555873217  
10 -234.555925734  
11 -234.555945498  
12 -234.555970147  
13 -234.556035714  
14 -234.556228179  
15 -234.556182202  
16 -234.556199071  
17 -234.556200852  
18 -234.556200963  
19 -234.556200963  
20 -234.556200963  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.31435 0.21062404445
b 2.32086 0.07741555660
c 1.81883 0.06066963833

Partial Charges

Atom Symbol Charge
1 C -0.147905  
2 C -0.115563  
3 C -0.115563  
4 C -0.147905  
5 C -0.480670  
6 H 0.154598  
7 H 0.155807  
8 H 0.153359  
9 H 0.164936  
10 H 0.115439  
11 H 0.115439  
12 H 0.164936  
13 C -0.480670  
14 H 0.154598  
15 H 0.155807  
16 H 0.153359  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -545.3437 12.8737
2 B 72.8799 0.0891
3 A 76.1394 0.4077
4 A 211.8123 1.8672
5 B 226.2666 1.8585
6 A 349.3063 7.1386
7 B 390.6354 0.2932
8 A 525.5793 0.0782
9 B 655.7213 2.9253
10 A 669.6793 16.2466
11 B 803.8203 27.1022
12 A 894.2645 6.9435
13 B 895.7775 3.4785
14 A 935.7873 1.6612
15 B 980.4618 19.6021
16 A 1031.9419 4.9211
17 B 1038.6508 27.0747
18 A 1089.0652 0.5250
19 B 1130.1884 7.6784
20 A 1151.1294 0.9299
21 B 1198.0956 15.1629
22 A 1274.3163 0.1482
23 B 1343.7150 6.3385
24 A 1419.3205 4.9352
25 B 1421.7392 2.0471
26 A 1426.3833 7.8322
27 B 1480.1623 36.6239
28 A 1516.3919 7.6245
29 B 1519.8211 6.0220
30 A 1520.0208 1.0510
31 B 1529.1691 15.9658
32 A 1569.3016 2.4871
33 B 3013.0956 69.5997
34 A 3013.1832 4.2662
35 A 3082.0765 18.5073
36 B 3082.1153 21.6844
37 A 3118.5170 14.7781
38 B 3118.6371 22.2054
39 B 3140.1613 32.6040
40 A 3161.2626 47.9553
41 B 3184.6874 24.3709
42 A 3186.1088 0.1741
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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