WebMO Job Summary

262064: C6H14OCl(-1) E2 cis 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 -772.718837846 Hartree
ZPE 0.184767 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -772.522231 Hartree
Enthalpy -772.521287 Hartree
Free Energy -772.573309 Hartree
Cv 39.445 cal/mol-K
Entropy 109.490 cal/mol-K
Dipole Moment 2.3972 Debye
Server class (263009)
CPU time 11926.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -772.717097007  
1 -772.718355679  
2 -772.718705055  
3 -772.718787927  
4 -772.718732641  
5 -772.718796779  
6 -772.718834326  
7 -772.718836910  
8 -772.718837722  
9 -772.718837818  
10 -772.718837846  
11 -772.718837846  
12 -772.718837846  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.38882 0.07968245819
b 0.60017 0.02001951630
c 0.55818 0.01861888067

Partial Charges

Atom Symbol Charge
1 C -0.503960  
2 H 0.124223  
3 H 0.119469  
4 C -0.391198  
5 C 0.458084  
6 H 0.143692  
7 C -0.602230  
8 H 0.138726  
9 H 0.137510  
10 H 0.156190  
11 H 0.100196  
12 H 0.121050  
13 H 0.407899  
14 O -0.799242  
15 C 0.049205  
16 H 0.048639  
17 C -0.391538  
18 H 0.100927  
19 H 0.096645  
20 H 0.102522  
21 H 0.039277  
22 Cl -0.656088  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -490.8824 4559.4517
2 A 36.3140 3.8474
3 A 50.9864 4.4231
4 A 80.5202 11.2332
5 A 83.1946 15.1226
6 A 138.6417 10.6591
7 A 173.0250 3.0433
8 A 181.1120 12.0936
9 A 188.8888 1.7883
10 A 209.3421 0.7826
11 A 247.0289 9.9417
12 A 273.0914 3.8186
13 A 286.6559 9.7505
14 A 435.9477 50.1996
15 A 464.8615 5.7483
16 A 558.8341 3.6923
17 A 798.5375 12.5784
18 A 820.8473 116.1748
19 A 843.4680 62.8499
20 A 868.7106 64.4966
21 A 925.5594 53.6618
22 A 967.0783 613.5201
23 A 1007.9456 8.0845
24 A 1017.1184 704.9143
25 A 1044.9126 33.9436
26 A 1091.2164 451.9920
27 A 1106.1900 88.4223
28 A 1163.2474 35.6807
29 A 1165.7154 17.7459
30 A 1185.1805 404.4094
31 A 1285.1482 1554.8753
32 A 1302.0249 95.1604
33 A 1375.6974 14.4215
34 A 1377.2379 2.7409
35 A 1385.9879 15.7081
36 A 1399.3602 35.5775
37 A 1403.6289 82.5237
38 A 1415.7605 16.2819
39 A 1435.4308 89.6028
40 A 1464.4548 26.7628
41 A 1468.8525 5.4994
42 A 1474.1287 9.9752
43 A 1483.0034 51.7991
44 A 1489.4999 46.4795
45 A 1494.7484 10.2329
46 A 1503.0150 46.4635
47 A 1583.8617 1214.7773
48 A 2775.1903 333.0574
49 A 2817.8573 292.7838
50 A 2992.4696 77.2495
51 A 3016.0833 10.9112
52 A 3016.9563 47.3148
53 A 3049.6595 91.5563
54 A 3054.3547 20.5641
55 A 3062.0138 86.2597
56 A 3072.3567 41.5646
57 A 3085.7490 49.7589
58 A 3094.9257 30.3847
59 A 3129.8908 14.8174
60 A 3179.8228 14.4516
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973.