WebMO Job Summary

262065: C6H14OCl(-1) E2 non-Zaitsev TS 2-chlorobutane ethoxide (EtOH), Transition State Optimization - Gaussian

Calculated Quantities

Expand all

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 -772.718220621 Hartree
ZPE 0.183944 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -772.522459 Hartree
Enthalpy -772.521515 Hartree
Free Energy -772.574217 Hartree
Cv 39.452 cal/mol-K
Entropy 110.921 cal/mol-K
Dipole Moment 2.0497 Debye
Server class (263010)
CPU time 40011.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -772.716371942  
1 -772.717753909  
2 -772.718140813  
3 -772.718057383  
4 -772.718150849  
5 -772.718017618  
6 -772.718179873  
7 -772.718183661  
8 -772.717894040  
9 -772.718111506  
10 -772.718045227  
11 -772.718161316  
12 -772.718046403  
13 -772.718217395  
14 -772.718099541  
15 -772.718177713  
16 -772.718077034  
17 -772.718163237  
18 -772.718130817  
19 -772.718146031  
20 -772.718054712  
21 -772.718151828  
22 -772.718149952  
23 -772.718155183  
24 -772.717780462  
25 -772.718141368  
26 -772.718060540  
27 -772.718053655  
28 -772.718081567  
29 -772.718164876  
30 -772.718153081  
31 -772.718046665  
32 -772.718064539  
33 -772.717727646  
34 -772.718035571  
35 -772.718077851  
36 -772.718091309  
37 -772.718204872  
38 -772.718204470  
39 -772.718219412  
40 -772.717990010  
41 -772.718151113  
42 -772.718053919  
43 -772.718045626  
44 -772.718120199  
45 -772.718085711  
46 -772.718143162  
47 -772.718013158  
48 -772.718209005  
49 -772.718232622  
50 -772.718230330  
51 -772.714472632  
52 -772.716081246  
53 -772.717590990  
54 -772.717810825  
55 -772.718142173  
56 -772.717877333  
57 -772.718174481  
58 -772.718142727  
59 -772.718217192  
60 -772.718213804  
61 -772.718158304  
62 -772.718175389  
63 -772.718080854  
64 -772.718216041  
65 -772.718214013  
66 -772.718216397  
67 -772.718219435  
68 -772.718220485  
69 -772.718220504  
70 -772.718220621  
71 -772.718220621  
72 -772.718220621  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.50075 0.08341604111
b 0.50873 0.01696940622
c 0.44320 0.01478356070

Partial Charges

Atom Symbol Charge
1 C -0.120850  
2 C 0.591041  
3 C -0.951630  
4 H 0.121980  
5 H 0.115230  
6 H 0.133177  
7 C -0.576003  
8 H 0.139571  
9 H 0.119229  
10 H 0.121069  
11 H 0.134230  
12 H 0.116174  
13 H 0.414493  
14 O -0.798589  
15 C -0.031466  
16 H 0.050715  
17 C -0.329501  
18 H 0.100153  
19 H 0.095964  
20 H 0.101812  
21 H 0.049140  
22 Cl -0.595937  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -758.2917 10405.6828
2 A 38.7678 7.7408
3 A 48.3818 2.1200
4 A 54.0381 1.8597
5 A 72.9769 19.1385
6 A 96.5196 2.3728
7 A 126.0384 3.6213
8 A 183.4619 9.8567
9 A 193.8800 15.4064
10 A 225.4436 1.9040
11 A 288.4741 13.9395
12 A 314.1348 22.1447
13 A 432.0430 43.7211
14 A 447.3156 40.5583
15 A 461.0213 18.6391
16 A 569.8570 0.6156
17 A 759.5376 210.3150
18 A 792.3559 1201.8879
19 A 803.4697 1002.6027
20 A 849.9443 33.2521
21 A 884.6716 383.2626
22 A 972.8361 4.0902
23 A 998.1548 58.0416
24 A 1006.3393 37.2013
25 A 1047.9933 26.6106
26 A 1063.1388 93.1631
27 A 1111.0448 32.1745
28 A 1140.4556 103.8310
29 A 1165.7745 4.7901
30 A 1192.7775 79.6145
31 A 1231.1410 130.2403
32 A 1284.6352 7.7641
33 A 1300.5447 2.6428
34 A 1330.3924 24.3811
35 A 1379.0812 11.0539
36 A 1392.7356 48.2526
37 A 1402.6155 13.6249
38 A 1405.3356 5.9611
39 A 1430.2262 10.7529
40 A 1452.0194 11.7886
41 A 1470.6358 7.6195
42 A 1474.9510 4.4246
43 A 1484.4478 4.9094
44 A 1488.3459 8.1351
45 A 1496.5129 11.6453
46 A 1499.6710 4.1134
47 A 1535.8184 77.1860
48 A 2822.0025 213.8357
49 A 2837.5736 323.9041
50 A 2993.6902 74.5477
51 A 2998.5739 17.0767
52 A 3026.9087 43.8425
53 A 3049.0454 4.2510
54 A 3050.2598 97.2744
55 A 3053.3746 32.9503
56 A 3063.3643 86.5524
57 A 3082.9423 59.8057
58 A 3105.6511 31.0827
59 A 3109.7626 26.6676
60 A 3148.9860 26.4657
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW