WebMO Job Summary

262087: C6H14OCl(-1) SN2 TS 2-chlorobutane ethoxide, 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,Z-Matrix) SCRF=(PCM,Solvent=ethanol) freq
Method B3LYP
Stoichiometry C6H14ClO(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -772.715461798 Hartree
ZPE 0.187386 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -772.516185 Hartree
Enthalpy -772.515241 Hartree
Free Energy -772.566679 Hartree
Cv 39.977 cal/mol-K
Entropy 108.261 cal/mol-K
Dipole Moment 4.2291 Debye
Server class (263032)
CPU time 3988.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -772.715461798  
1 -772.715461798  
2 -772.715461798  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.48917 0.08302977388
b 0.67448 0.02249823109
c 0.59620 0.01988709136

Partial Charges

Atom Symbol Charge
1 C -0.587015  
2 C -0.072651  
3 C 0.514842  
4 C -0.635157  
5 H 0.130928  
6 H 0.132428  
7 H 0.174367  
8 H 0.152226  
9 H 0.107232  
10 H 0.142147  
11 H 0.117384  
12 H 0.133322  
13 H 0.126577  
14 Cl -0.681277  
15 O -0.781426  
16 C 0.188496  
17 C -0.540735  
18 H 0.096919  
19 H 0.100474  
20 H 0.100107  
21 H 0.040460  
22 H 0.040351  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -361.4796 1366.7951
2 A 36.9757 4.2446
3 A 75.9070 0.8290
4 A 96.6576 1.4135
5 A 111.4529 18.5335
6 A 128.0663 19.7579
7 A 151.6109 14.8483
8 A 186.7099 19.9354
9 A 194.2666 2.9926
10 A 217.9745 3.6831
11 A 270.6428 8.1530
12 A 278.5078 2.2001
13 A 290.7473 5.6747
14 A 337.8816 22.5470
15 A 448.4303 2.8844
16 A 465.1481 37.0206
17 A 756.0650 52.2332
18 A 803.7847 0.6010
19 A 841.5437 8.4141
20 A 867.1735 34.6261
21 A 889.5562 4.7645
22 A 971.1184 123.4404
23 A 995.4408 5.5264
24 A 1028.5117 13.3223
25 A 1037.3407 186.2560
26 A 1087.1504 145.6067
27 A 1119.0798 18.4578
28 A 1129.8901 208.5631
29 A 1169.1753 2.8438
30 A 1178.9971 6.5634
31 A 1281.9413 17.9259
32 A 1286.4412 1.4357
33 A 1311.5091 3.9299
34 A 1368.6538 8.6911
35 A 1373.6630 44.5234
36 A 1378.7830 54.3870
37 A 1401.8000 5.3303
38 A 1419.3316 19.5372
39 A 1444.3810 11.2132
40 A 1464.3114 7.1076
41 A 1472.3852 17.5971
42 A 1473.3846 8.7227
43 A 1477.2012 2.9179
44 A 1486.3196 8.8811
45 A 1497.9697 15.3454
46 A 1500.2406 19.8282
47 A 2748.4834 322.1306
48 A 2767.1283 410.4161
49 A 2987.5133 138.0336
50 A 3025.1997 15.2583
51 A 3031.6342 53.3268
52 A 3033.9049 31.8682
53 A 3045.0420 105.8916
54 A 3052.7134 13.9711
55 A 3058.5847 91.7920
56 A 3090.1460 46.4479
57 A 3095.7638 5.7044
58 A 3103.5301 41.3668
59 A 3119.4024 26.2228
60 A 3289.7838 4.0334
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE.