WebMO Job Summary

240184: C8H9ClI(-1) SN2 TS 4-tolyl 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 C8H9ClI(1-)
Symmetry C1
RB3LYP Energy -7690.29012256 Hartree
ZPE 0.144760 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -7690.134179 Hartree
Enthalpy -7690.133235 Hartree
Free Energy -7690.187629 Hartree
Cv 37.544 cal/mol-K
Entropy 114.483 cal/mol-K
Dipole Moment 13.3737 Debye
Server class (241088)
CPU time 12288.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -7690.28826636  
1 -7690.29014404  
2 -7690.29072254  
3 -7690.29188863  
4 -7690.29316522  
5 -7690.29405306  
6 -7690.29624581  
7 -7690.29449230  
8 -7690.29318670  
9 -7690.29147102  
10 -7690.29028545  
11 -7690.29000048  
12 -7690.29005712  
13 -7690.29008347  
14 -7690.29010393  
15 -7690.29010989  
16 -7690.29011110  
17 -7690.29011118  
18 -7690.29011107  
19 -7690.29011114  
20 -7690.29011167  
21 -7690.29011181  
22 -7690.29011251  
23 -7690.29011392  
24 -7690.29011699  
25 -7690.29011973  
26 -7690.29010929  
27 -7690.29012219  
28 -7690.29012235  
29 -7690.29012241  
30 -7690.29012249  
31 -7690.29012255  
32 -7690.29012256  
33 -7690.29012256  
34 -7690.29012256  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.68362 0.02280310868
b 0.31399 0.01047357903
c 0.23347 0.00778772093

Partial Charges

Atom Symbol Charge
1 C -0.254011  
2 C -0.095639  
3 C -0.082169  
4 C -0.037848  
5 C -0.041209  
6 C -0.037923  
7 C -0.080845  
8 H 0.112107  
9 H 0.118038  
10 C -0.152400  
11 H 0.202017  
12 H 0.202139  
13 H 0.118071  
14 H 0.112000  
15 H 0.142448  
16 H 0.128572  
17 H 0.126034  
18 Cl -0.763511  
19 I -0.715870  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -185.6204 939.7398
2 A 23.6925 0.2150
3 A 37.3240 2.7124
4 A 61.7917 0.1354
5 A 67.8143 26.8972
6 A 86.7872 50.2574
7 A 88.0985 9.8727
8 A 160.7467 72.1210
9 A 306.9669 3.2867
10 A 350.6741 103.3397
11 A 393.2893 0.7457
12 A 410.3590 0.0071
13 A 460.1765 84.2943
14 A 522.3583 91.2703
15 A 650.9058 0.2968
16 A 729.9547 4.8313
17 A 749.2972 44.6514
18 A 780.4387 0.0001
19 A 835.0392 87.0664
20 A 849.5502 0.0634
21 A 854.4590 19.6182
22 A 935.8774 405.4645
23 A 968.9590 0.8304
24 A 985.3227 12.2130
25 A 993.3941 0.0155
26 A 1018.5122 0.6928
27 A 1031.3792 1.4116
28 A 1055.6715 42.2945
29 A 1148.4455 6.1350
30 A 1197.6803 136.4669
31 A 1233.8176 12.5493
32 A 1286.1621 377.1162
33 A 1336.6776 10.8049
34 A 1347.5223 0.8011
35 A 1406.7271 1.6828
36 A 1445.3452 3.7127
37 A 1479.4636 51.2790
38 A 1480.5829 48.5492
39 A 1482.2930 19.4496
40 A 1542.5198 28.5269
41 A 1591.5905 1.6743
42 A 1638.2799 350.4160
43 A 3023.3516 22.2111
44 A 3080.9620 30.4535
45 A 3113.0674 23.7027
46 A 3169.4489 11.4004
47 A 3169.9195 18.3684
48 A 3185.0457 30.5300
49 A 3187.7069 5.0424
50 A 3235.2498 43.2780
51 A 3351.4358 5.4835
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835.