WebMO Job Summary

262099: C6H14OCl(-1) E2 cis 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 -772.718713231 Hartree
ZPE 0.184660 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -772.522169 Hartree
Enthalpy -772.521225 Hartree
Free Energy -772.573199 Hartree
Cv 39.503 cal/mol-K
Entropy 109.388 cal/mol-K
Dipole Moment 3.3978 Debye
Server class (263044)
CPU time 43102.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -772.703069162  
1 -772.716493708  
2 -772.717013643  
3 -772.717415018  
4 -772.717713863  
5 -772.717820623  
6 -772.717928592  
7 -772.717618311  
8 -772.717314979  
9 -772.717505251  
10 -772.717690719  
11 -772.717755254  
12 -772.717664020  
13 -772.717578725  
14 -772.717656752  
15 -772.717744970  
16 -772.717761880  
17 -772.717644366  
18 -772.717620653  
19 -772.717856184  
20 -772.718185554  
21 -772.718106167  
22 -772.718301747  
23 -772.718354834  
24 -772.718417476  
25 -772.718440397  
26 -772.718461259  
27 -772.718472512  
28 -772.718487498  
29 -772.718500848  
30 -772.718511944  
31 -772.718526160  
32 -772.718538036  
33 -772.718552913  
34 -772.718557603  
35 -772.718566930  
36 -772.718593214  
37 -772.717884548  
38 -772.718481408  
39 -772.718607608  
40 -772.718645842  
41 -772.718611356  
42 -772.718655368  
43 -772.718658234  
44 -772.718665609  
45 -772.718668387  
46 -772.718669677  
47 -772.718671165  
48 -772.718672370  
49 -772.718673106  
50 -772.718674781  
51 -772.718675807  
52 -772.718677765  
53 -772.718679329  
54 -772.718680489  
55 -772.718681382  
56 -772.718682189  
57 -772.718682931  
58 -772.718683883  
59 -772.718685341  
60 -772.718687705  
61 -772.718690593  
62 -772.718693464  
63 -772.718696019  
64 -772.718698193  
65 -772.718700034  
66 -772.718701668  
67 -772.718703437  
68 -772.718705086  
69 -772.718706111  
70 -772.718706990  
71 -772.718707752  
72 -772.718708522  
73 -772.718709152  
74 -772.718709763  
75 -772.718710348  
76 -772.718710909  
77 -772.718711266  
78 -772.718711597  
79 -772.718711955  
80 -772.718712278  
81 -772.718712522  
82 -772.718712711  
83 -772.718712857  
84 -772.718712970  
85 -772.718713066  
86 -772.718713161  
87 -772.718713231  
88 -772.718713231  
89 -772.718713231  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.43291 0.08115314228
b 0.62755 0.02093281479
c 0.56568 0.01886905374

Partial Charges

Atom Symbol Charge
1 C -0.520968  
2 H 0.124358  
3 H 0.119394  
4 C -0.387871  
5 C 0.462905  
6 H 0.144577  
7 C -0.598613  
8 H 0.139441  
9 H 0.137443  
10 H 0.153125  
11 H 0.101572  
12 H 0.120807  
13 H 0.405503  
14 O -0.803822  
15 C 0.052198  
16 C -0.381724  
17 H 0.099042  
18 H 0.103197  
19 H 0.098436  
20 H 0.049161  
21 H 0.037502  
22 Cl -0.655662  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -484.9980 4508.2787
2 A 47.0322 2.9748
3 A 57.2932 1.0981
4 A 67.2500 15.1569
5 A 81.4758 13.3797
6 A 134.8342 10.4734
7 A 155.5163 2.1741
8 A 178.0450 11.9600
9 A 187.6972 6.4845
10 A 215.2277 0.7174
11 A 241.3761 8.8568
12 A 275.1874 6.3402
13 A 281.1478 7.3204
14 A 427.1683 51.6316
15 A 471.8709 8.4154
16 A 559.2204 3.8345
17 A 796.3164 5.0774
18 A 824.6279 115.8893
19 A 844.0127 60.0542
20 A 869.9473 66.9752
21 A 921.5495 45.2637
22 A 966.3827 662.3605
23 A 1007.3464 8.1622
24 A 1013.7881 662.2699
25 A 1042.8259 36.6640
26 A 1090.4662 468.7871
27 A 1103.6299 96.5499
28 A 1159.6265 71.0234
29 A 1165.0385 6.4260
30 A 1185.6961 370.5609
31 A 1284.5790 1448.5015
32 A 1301.3256 172.4418
33 A 1374.3236 10.6368
34 A 1377.2388 8.9276
35 A 1384.6810 7.4689
36 A 1393.2091 57.6837
37 A 1398.8314 50.5815
38 A 1423.3978 21.3960
39 A 1438.4850 111.3831
40 A 1464.9092 27.8137
41 A 1467.2099 7.7699
42 A 1474.1110 6.4778
43 A 1482.5912 44.1243
44 A 1486.3925 54.4041
45 A 1494.6267 14.5008
46 A 1502.0007 35.7526
47 A 1586.7637 1273.2691
48 A 2774.8202 333.2188
49 A 2821.3065 306.5622
50 A 2993.5095 71.7570
51 A 3015.4076 44.3357
52 A 3015.6781 14.1581
53 A 3050.4297 93.9346
54 A 3054.5164 19.9735
55 A 3062.8252 91.6966
56 A 3071.0194 43.2485
57 A 3085.4570 51.0179
58 A 3094.6696 28.9607
59 A 3130.1243 14.7759
60 A 3180.3403 13.9337
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL.