WebMO Job Summary

240168: C7H6O2NClI(-1) SN2 TS 4-nitrobenzyl 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 C7H6ClINO2(1-)
Symmetry C1
RB3LYP Energy -7855.51884743 Hartree
ZPE 0.120135 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -7855.386990 Hartree
Enthalpy -7855.386046 Hartree
Free Energy -7855.441431 Hartree
Cv 39.926 cal/mol-K
Entropy 116.568 cal/mol-K
Dipole Moment 6.1305 Debye
Server class (241072)
CPU time 11476.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -7855.51591833  
1 -7855.51699534  
2 -7855.51820835  
3 -7855.51346426  
4 -7855.51842787  
5 -7855.51808925  
6 -7855.51850452  
7 -7855.51832097  
8 -7855.51829930  
9 -7855.52003768  
10 -7855.51919143  
11 -7855.51845066  
12 -7855.51864063  
13 -7855.51877941  
14 -7855.51880937  
15 -7855.51807722  
16 -7855.51874281  
17 -7855.51883604  
18 -7855.51884203  
19 -7855.51884493  
20 -7855.51884673  
21 -7855.51884728  
22 -7855.51884743  
23 -7855.51884743  
24 -7855.51884743  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.60044 0.02002852253
b 0.22545 0.00752020253
c 0.17885 0.00596579384

Partial Charges

Atom Symbol Charge
1 C -0.050471  
2 C 0.142997  
3 C -0.050458  
4 C -0.037545  
5 C -0.021421  
6 C -0.037562  
7 H 0.126287  
8 C -0.224038  
9 H 0.219363  
10 H 0.219343  
11 H 0.126287  
12 H 0.142725  
13 N 0.178715  
14 O -0.295329  
15 O -0.295331  
16 H 0.142729  
17 Cl -0.672833  
18 I -0.613459  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -281.3252 1654.9462
2 A 31.1795 0.0382
3 A 35.3201 0.1724
4 A 66.7602 0.0419
5 A 72.5936 30.4137
6 A 95.0099 16.6845
7 A 106.1829 12.1245
8 A 136.7483 11.5395
9 A 237.4213 0.0418
10 A 315.1462 93.5268
11 A 367.4895 31.3092
12 A 373.8326 2.3514
13 A 416.6894 0.0011
14 A 502.6981 65.7206
15 A 534.1540 2.4146
16 A 632.4784 18.6605
17 A 644.0154 0.8438
18 A 704.9705 28.9236
19 A 753.6105 15.8568
20 A 820.7000 112.8683
21 A 836.8649 0.0007
22 A 854.9029 0.0240
23 A 870.1344 59.4395
24 A 878.5619 35.5829
25 A 949.4255 349.0286
26 A 978.0385 2.7692
27 A 998.8805 3.9592
28 A 1001.2864 0.0012
29 A 1027.7250 3.7559
30 A 1116.9081 156.5960
31 A 1137.1253 9.6414
32 A 1200.6394 0.3779
33 A 1258.5526 103.3647
34 A 1331.2038 0.0315
35 A 1357.2271 51.9583
36 A 1358.3666 1042.1620
37 A 1447.3368 2.6555
38 A 1472.4482 7.1298
39 A 1522.2325 0.1295
40 A 1563.7219 391.3048
41 A 1632.7724 28.3567
42 A 1634.4353 64.0362
43 A 3194.4489 5.9956
44 A 3195.0142 1.7362
45 A 3230.2781 0.5097
46 A 3230.4678 1.4742
47 A 3242.3965 11.2717
48 A 3364.5670 9.1254
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.