WebMO Job Summary

240159: C7H6Cl2I(-1) SN2 TS 4-chlorobenzyl 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 C7H6Cl2I(1-)
Symmetry C1
RB3LYP Energy -8110.58252408 Hartree
ZPE 0.108108 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -8110.463967 Hartree
Enthalpy -8110.463023 Hartree
Free Energy -8110.515265 Hartree
Cv 35.264 cal/mol-K
Entropy 109.952 cal/mol-K
Dipole Moment 10.4446 Debye
Server class (241063)
CPU time 5959.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -8110.58041371  
1 -8110.58246405  
2 -8110.58320271  
3 -8110.58275142  
4 -8110.58207798  
5 -8110.58162638  
6 -8110.58227159  
7 -8110.58246924  
8 -8110.58250221  
9 -8110.58251201  
10 -8110.58251713  
11 -8110.58252177  
12 -8110.58252356  
13 -8110.58252401  
14 -8110.58252408  
15 -8110.58252408  
16 -8110.58252408  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.63262 0.02110193179
b 0.25020 0.00834577366
c 0.19169 0.00639409014

Partial Charges

Atom Symbol Charge
1 C 0.018807  
2 C -0.235084  
3 C 0.018808  
4 C -0.034821  
5 C -0.034570  
6 C -0.034810  
7 H 0.126094  
8 C -0.186188  
9 H 0.210561  
10 H 0.210593  
11 H 0.126096  
12 H 0.140020  
13 Cl -0.065175  
14 H 0.140020  
15 Cl -0.727490  
16 I -0.672862  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -226.6824 1262.9480
2 A 34.9771 0.3212
3 A 55.1784 0.0036
4 A 63.2447 30.6830
5 A 86.4732 13.4196
6 A 96.0339 31.7196
7 A 143.7124 27.9368
8 A 269.5517 0.4286
9 A 346.0607 117.0823
10 A 375.2237 97.4760
11 A 389.1950 2.2658
12 A 413.7975 0.0000
13 A 519.4817 105.7071
14 A 643.5337 0.8340
15 A 643.6121 0.2411
16 A 727.2906 2.3552
17 A 806.5758 0.0050
18 A 836.5194 116.1202
19 A 836.9432 0.0178
20 A 842.6066 83.6110
21 A 935.2949 406.8045
22 A 978.7670 0.6385
23 A 980.3234 6.8566
24 A 989.2062 0.0020
25 A 1025.2517 60.3611
26 A 1090.9002 199.5057
27 A 1141.0022 5.6827
28 A 1198.6512 25.9336
29 A 1269.9237 268.2229
30 A 1320.3826 10.1762
31 A 1339.7030 2.2884
32 A 1441.2062 18.5999
33 A 1477.5369 64.2684
34 A 1520.8741 11.8668
35 A 1598.4154 5.4673
36 A 1621.1011 298.1023
37 A 3187.7391 4.3589
38 A 3187.8436 2.9116
39 A 3208.7688 3.9680
40 A 3209.9813 3.6694
41 A 3240.8289 31.7880
42 A 3360.0272 7.2883
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME.