WebMO Job Summary

536083: C6H14OCl(-1) E2 non Zaitsev TS, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcAll) SCRF=(PCM,Solvent=ethanol) Geom=Connectivity FREQ
Stoichiometry C6H14ClO(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -772.563499833 Hartree
ZPE 0.186454 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -772.365515 Hartree
Enthalpy -772.364571 Hartree
Free Energy -772.416287 Hartree
Cv 38.852 cal/mol-K
Entropy 108.844 cal/mol-K
Dipole Moment 2.3137 Debye
Server batch (549136)
CPU time 21658.5 sec

Geometry Sequence Energies

Step Energy  
0 -772.554227609  
1 -772.562087450  
2 -772.560790719  
3 -772.561184181  
4 -772.563150331  
5 -772.563443150  
6 -772.563473775  
7 -772.562702146  
8 -772.563265654  
9 -772.563474457  
10 -772.563490626  
11 -772.563498980  
12 -772.563499833  
13 -772.563499833  
14 -772.563499833  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.64948 0.08837713989
b 0.54131 0.01805615804
c 0.46800 0.01561079966

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -714.0531 7839.6970
2 A 30.3033 1.7256
3 A 47.1557 2.1551
4 A 71.5342 6.3270
5 A 90.3873 15.7542
6 A 134.7137 6.3776
7 A 147.0892 2.7919
8 A 190.5960 9.2353
9 A 204.8207 13.2192
10 A 235.3728 0.9892
11 A 296.5999 18.3162
12 A 322.7281 8.1276
13 A 430.2954 46.5976
14 A 452.3970 4.4957
15 A 477.4032 12.7242
16 A 583.7221 13.5719
17 A 776.5631 1672.3427
18 A 786.7504 151.7243
19 A 802.2339 26.9888
20 A 859.7891 3.1207
21 A 887.0830 128.6038
22 A 990.1901 30.1411
23 A 1008.1906 2.6402
24 A 1032.2735 83.4431
25 A 1067.1861 5.9262
26 A 1081.8609 27.5921
27 A 1136.6575 28.0311
28 A 1181.6336 41.4474
29 A 1191.5803 7.3492
30 A 1211.0864 20.9460
31 A 1247.3996 163.6605
32 A 1308.3743 95.3679
33 A 1316.9494 0.7583
34 A 1349.9321 86.6978
35 A 1405.7195 3.8327
36 A 1427.3917 55.7377
37 A 1432.2536 26.2437
38 A 1445.6802 12.1461
39 A 1476.1316 93.2639
40 A 1496.2010 5.4929
41 A 1504.8157 4.4467
42 A 1510.6186 12.8704
43 A 1515.6780 3.5092
44 A 1519.7298 11.2137
45 A 1528.8487 11.3398
46 A 1547.4392 25.3910
47 A 1576.1599 35.9715
48 A 2784.8877 241.6437
49 A 2806.1198 349.9349
50 A 3011.6215 29.8587
51 A 3012.8633 51.2453
52 A 3047.2283 45.5748
53 A 3069.6360 4.2972
54 A 3074.3643 26.7243
55 A 3075.2578 118.5179
56 A 3087.2970 97.2059
57 A 3107.3733 65.5944
58 A 3131.4432 34.2983
59 A 3132.6712 32.5244
60 A 3165.4711 46.4503
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5