WebMO Job Summary

240153: C7H7ClI(-1) SN2 TS benzyl chloride iodide (acetone) Cs, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/gen OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Acetone) freq
Method B3LYP
Stoichiometry C7H7ClI(1-)
Symmetry CS
RB3LYP Energy -7650.96091183 Hartree
ZPE 0.117721 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -7650.833965 Hartree
Enthalpy -7650.833021 Hartree
Free Energy -7650.881820 Hartree
Cv 31.409 cal/mol-K
Entropy 102.706 cal/mol-K
Dipole Moment 10.2980 Debye
Server class (241057)
CPU time 3018.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -7650.96090785  
1 -7650.96089923  
2 -7650.96081067  
3 -7650.96078328  
4 -7650.96071804  
5 -7650.96068670  
6 -7650.96079028  
7 -7650.96090650  
8 -7650.96091071  
9 -7650.96091175  
10 -7650.96091183  
11 -7650.96091183  
12 -7650.96091183  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.84922 0.02832693009
b 0.39107 0.01304469107
c 0.29632 0.00988417127

Partial Charges

Atom Symbol Charge
1 C -0.105358  
2 C -0.082714  
3 C -0.105358  
4 C -0.039304  
5 C -0.040262  
6 C -0.039304  
7 H 0.118092  
8 C -0.172402  
9 H 0.206986  
10 H 0.206986  
11 H 0.118092  
12 H 0.120750  
13 H 0.124283  
14 H 0.120750  
15 Cl -0.740579  
16 I -0.690659  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' -213.0712 1114.8762
2 A' 51.4997 3.9385
3 A" 55.4302 0.1925
4 A' 73.8128 23.0823
5 A' 98.0597 40.7105
6 A" 98.8362 9.0317
7 A' 261.0276 180.6246
8 A" 364.5987 3.2833
9 A" 408.1789 0.0003
10 A' 506.8172 93.7283
11 A' 528.1691 96.9508
12 A" 631.0986 0.0125
13 A' 695.2532 58.0531
14 A' 780.2382 44.9160
15 A" 798.2889 0.0077
16 A' 832.5699 29.0215
17 A" 856.1862 0.0203
18 A' 934.0890 360.6767
19 A' 954.3941 73.1629
20 A" 973.0150 1.7883
21 A" 996.0000 0.0110
22 A' 1013.7152 2.9431
23 A' 1019.6159 0.8295
24 A' 1043.4249 2.5285
25 A" 1115.3164 7.3527
26 A" 1179.4468 1.1409
27 A' 1193.9467 34.6110
28 A' 1271.5127 272.7926
29 A" 1341.6879 7.0628
30 A" 1357.5536 4.6327
31 A' 1478.8170 41.1439
32 A" 1483.7487 21.2936
33 A' 1523.8061 18.3416
34 A" 1610.1192 0.0048
35 A' 1633.0162 100.5320
36 A' 3171.7501 1.2486
37 A" 3176.6146 0.0959
38 A' 3182.7094 9.9624
39 A" 3190.8816 34.5316
40 A' 3198.3260 27.8081
41 A' 3235.9922 31.5148
42 A" 3354.1702 5.9482
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

"ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING.