WebMO Job Summary

262096: C6H14OCl(-1) E2 trans Zaitsev TS 2-chlorobutane ethoxide (EtOH), Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=ethanol) freq
Method B3LYP
Stoichiometry C6H14ClO(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -772.719129716 Hartree
ZPE 0.184107 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -772.523113 Hartree
Enthalpy -772.522169 Hartree
Free Energy -772.574469 Hartree
Cv 39.656 cal/mol-K
Entropy 110.076 cal/mol-K
Dipole Moment 2.9755 Debye
Server class (263041)
CPU time 13013.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -772.706008316  
1 -772.718176816  
2 -772.719021550  
3 -772.719111060  
4 -772.719122275  
5 -772.719126387  
6 -772.719127902  
7 -772.719128835  
8 -772.719129243  
9 -772.719129535  
10 -772.719129687  
11 -772.719129739  
12 -772.719129730  
13 -772.719129717  
14 -772.719129708  
15 -772.719129716  
16 -772.719129716  
17 -772.719129716  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.63992 0.08805825262
b 0.60537 0.02019296963
c 0.51341 0.01712551421

Partial Charges

Atom Symbol Charge
1 C -0.552990  
2 H 0.126037  
3 H 0.116169  
4 C -0.434225  
5 C 0.527858  
6 C -0.623741  
7 H 0.139685  
8 H 0.153592  
9 H 0.137119  
10 H 0.136829  
11 H 0.099771  
12 H 0.117218  
13 H 0.423237  
14 O -0.814852  
15 C 0.035108  
16 C -0.375321  
17 H 0.098471  
18 H 0.101995  
19 H 0.096768  
20 H 0.048076  
21 H 0.044573  
22 Cl -0.601377  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -607.2123 7181.5797
2 A 39.2349 0.5288
3 A 50.8209 3.9598
4 A 58.0654 2.4191
5 A 85.7913 25.6701
6 A 115.0709 10.8531
7 A 169.9769 1.5611
8 A 184.2367 12.8464
9 A 204.8078 1.0431
10 A 221.0280 3.6923
11 A 258.7114 2.8564
12 A 281.8484 22.6978
13 A 294.6993 2.9172
14 A 427.2039 37.7853
15 A 460.8589 23.8341
16 A 476.4968 14.3879
17 A 795.8189 8.5145
18 A 817.1996 888.0827
19 A 863.9312 0.3067
20 A 873.3003 46.9288
21 A 935.8231 1940.0092
22 A 952.3576 193.3962
23 A 1001.2280 41.9571
24 A 1032.1634 85.5109
25 A 1046.5205 2.4403
26 A 1076.5167 450.1764
27 A 1099.5162 31.8500
28 A 1141.8288 155.3869
29 A 1163.7844 7.3534
30 A 1187.8781 540.5013
31 A 1259.4051 354.4524
32 A 1296.6220 15.6069
33 A 1314.9879 29.3659
34 A 1358.1730 46.2364
35 A 1376.8261 13.2383
36 A 1393.6214 18.5365
37 A 1399.9432 39.0208
38 A 1403.7610 77.6013
39 A 1459.0042 35.5813
40 A 1468.4358 6.0760
41 A 1473.7006 4.8362
42 A 1479.6154 16.8172
43 A 1482.9082 60.9590
44 A 1484.2029 11.7082
45 A 1497.8403 10.4153
46 A 1513.2507 20.9250
47 A 1534.6126 360.6598
48 A 2811.9506 192.7768
49 A 2823.1807 358.8957
50 A 2992.3238 72.9589
51 A 3011.0040 56.8095
52 A 3018.8607 9.2280
53 A 3035.3686 19.7327
54 A 3048.6735 106.2157
55 A 3061.4295 89.5801
56 A 3063.4662 54.9021
57 A 3078.0339 57.7516
58 A 3084.1934 20.6531
59 A 3123.3521 12.6223
60 A 3148.3442 28.4522
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST