WebMO Job Summary

262098: 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,NewEstmFC) SCRF=(PCM,Solvent=ethanol) freq
Method B3LYP
Stoichiometry C6H14ClO(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -772.720327886 Hartree
ZPE 0.184606 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -772.523915 Hartree
Enthalpy -772.522971 Hartree
Free Energy -772.574747 Hartree
Cv 39.460 cal/mol-K
Entropy 108.971 cal/mol-K
Dipole Moment 2.6025 Debye
Server class (263043)
CPU time 17999.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -772.700030555  
1 -772.715795379  
2 -772.716280978  
3 -772.717040809  
4 -772.716926004  
5 -772.716523720  
6 -772.716348462  
7 -772.716230608  
8 -772.717562320  
9 -772.717801376  
10 -772.719406887  
11 -772.720365004  
12 -772.720373325  
13 -772.720260112  
14 -772.720279684  
15 -772.720321067  
16 -772.720283075  
17 -772.720302102  
18 -772.720299642  
19 -772.720306210  
20 -772.720310337  
21 -772.720322322  
22 -772.720322664  
23 -772.720325506  
24 -772.720327100  
25 -772.720328178  
26 -772.720329561  
27 -772.720328695  
28 -772.720329048  
29 -772.720327886  
30 -772.720327886  
31 -772.720327886  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.58700 0.08629303143
b 0.61834 0.02062560226
c 0.56169 0.01873596166

Partial Charges

Atom Symbol Charge
1 C -0.579541  
2 H 0.127138  
3 H 0.120091  
4 C -0.318862  
5 C 0.435682  
6 C -0.624144  
7 H 0.138342  
8 H 0.158274  
9 H 0.136711  
10 H 0.140453  
11 H 0.093927  
12 H 0.122087  
13 H 0.390050  
14 O -0.802984  
15 C 0.076468  
16 C -0.410191  
17 H 0.102738  
18 H 0.097221  
19 H 0.101298  
20 H 0.049290  
21 H 0.042323  
22 Cl -0.596370  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -505.7059 4708.5599
2 A 39.1722 1.3362
3 A 47.8330 3.0461
4 A 79.2815 8.7859
5 A 101.0423 18.7198
6 A 131.6817 8.8674
7 A 162.0085 6.2606
8 A 193.9156 0.4044
9 A 198.6578 4.7943
10 A 203.9544 3.3632
11 A 261.2392 8.0612
12 A 292.1021 3.3246
13 A 293.6487 3.8507
14 A 433.6718 51.1573
15 A 463.2131 4.4947
16 A 471.7981 1.4318
17 A 797.2701 13.0802
18 A 843.7298 293.5974
19 A 864.0742 17.0048
20 A 869.3729 40.8907
21 A 949.2544 17.8341
22 A 987.5537 879.7083
23 A 1002.6572 335.7397
24 A 1031.4278 134.6386
25 A 1052.5578 14.3224
26 A 1089.7479 422.7011
27 A 1096.9150 98.6912
28 A 1143.2524 157.0660
29 A 1164.3640 4.4099
30 A 1213.0512 556.6824
31 A 1294.8526 1068.9999
32 A 1301.4528 244.4137
33 A 1311.5258 8.2919
34 A 1358.3080 14.2935
35 A 1375.7211 14.0792
36 A 1397.4197 19.2458
37 A 1403.0801 23.0892
38 A 1414.2015 196.3396
39 A 1453.2134 14.1964
40 A 1467.7009 6.0771
41 A 1472.0821 15.5578
42 A 1481.4543 1.9705
43 A 1483.9287 51.2585
44 A 1485.6024 48.9607
45 A 1490.8776 19.3324
46 A 1503.8682 57.2640
47 A 1582.2463 965.2078
48 A 2773.5881 334.5816
49 A 2820.7134 287.6674
50 A 2992.5041 74.6141
51 A 3012.9836 55.7097
52 A 3016.8422 8.4637
53 A 3031.5103 23.5876
54 A 3049.8781 92.1119
55 A 3062.2363 88.0803
56 A 3066.7086 45.5129
57 A 3077.5748 57.5330
58 A 3085.0578 19.8308
59 A 3125.5538 16.8283
60 A 3161.6600 18.9744
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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