WebMO Job Summary

262097: 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 -772.720171369 Hartree
ZPE 0.184563 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -772.523789 Hartree
Enthalpy -772.522845 Hartree
Free Energy -772.574527 Hartree
Cv 39.509 cal/mol-K
Entropy 108.774 cal/mol-K
Dipole Moment 2.9292 Debye
Server class (263042)
CPU time 20770 sec

Geometry Sequence Energies

Step Energy (au)  
0 -772.711268718  
1 -772.715590001  
2 -772.718969015  
3 -772.719918347  
4 -772.719363844  
5 -772.721119473  
6 -772.718602090  
7 -772.719406748  
8 -772.718422045  
9 -772.717946068  
10 -772.718042853  
11 -772.717145627  
12 -772.718630877  
13 -772.719402791  
14 -772.719786811  
15 -772.719303124  
16 -772.719984814  
17 -772.720078203  
18 -772.718648634  
19 -772.719885053  
20 -772.720149721  
21 -772.720165776  
22 -772.720168347  
23 -772.720169900  
24 -772.720170402  
25 -772.720171132  
26 -772.720171266  
27 -772.720171361  
28 -772.720171369  
29 -772.720171369  
30 -772.720171369  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.47338 0.08250307618
b 0.64409 0.02148452981
c 0.55031 0.01835636572

Partial Charges

Atom Symbol Charge
1 C -0.547927  
2 H 0.127685  
3 H 0.119509  
4 C -0.323182  
5 C 0.408784  
6 C -0.619338  
7 H 0.140002  
8 H 0.152181  
9 H 0.138279  
10 H 0.142339  
11 H 0.093367  
12 H 0.121128  
13 H 0.394372  
14 O -0.811267  
15 C 0.084332  
16 H 0.049631  
17 C -0.418244  
18 H 0.100340  
19 H 0.098884  
20 H 0.103995  
21 H 0.042346  
22 Cl -0.597217  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -499.2373 4649.6342
2 A 43.1619 0.1310
3 A 61.1492 2.8243
4 A 69.6701 12.5476
5 A 95.6267 19.9079
6 A 126.8148 4.9254
7 A 167.4380 5.7758
8 A 190.3563 1.8256
9 A 195.9863 1.1007
10 A 210.3487 7.0782
11 A 261.7160 12.1439
12 A 280.7848 1.7969
13 A 294.2103 4.4089
14 A 432.9790 54.0213
15 A 461.1087 5.1400
16 A 469.8041 1.5648
17 A 797.9690 13.9183
18 A 842.3670 265.3480
19 A 859.2535 38.5249
20 A 869.7509 52.9294
21 A 943.5221 9.1067
22 A 988.6901 849.9195
23 A 1002.3093 284.8687
24 A 1031.5739 148.5653
25 A 1049.4824 4.0826
26 A 1092.0725 473.6666
27 A 1094.6164 70.9132
28 A 1142.0409 149.8827
29 A 1165.2303 12.6256
30 A 1216.4337 555.0630
31 A 1289.6941 765.6533
32 A 1303.7710 349.5068
33 A 1312.7668 277.3424
34 A 1353.0775 23.4791
35 A 1375.9478 13.9580
36 A 1396.3434 14.1544
37 A 1399.3534 20.3874
38 A 1409.5683 225.2996
39 A 1456.5167 21.6584
40 A 1466.8286 4.2258
41 A 1474.4853 3.2315
42 A 1479.0962 13.3029
43 A 1481.8714 43.1608
44 A 1486.1095 66.2151
45 A 1489.2391 6.1511
46 A 1506.2117 43.1362
47 A 1588.7521 1056.9507
48 A 2773.0127 335.4216
49 A 2817.8334 310.8708
50 A 2993.3837 72.9411
51 A 3014.5625 53.2063
52 A 3022.2429 8.9772
53 A 3031.5329 26.2294
54 A 3050.6199 91.5595
55 A 3061.7716 92.5783
56 A 3068.3168 49.1299
57 A 3080.6287 54.4462
58 A 3086.6300 20.4795
59 A 3125.5196 16.5492
60 A 3161.7690 18.6842
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969)