WebMO Job Summary

240171: C8H9OClI(-1) SN2 TS 4-methoxybenzyl chloride iodide (acetone), 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 C8H9ClIO(1-)
Symmetry C1
RB3LYP Energy -7765.52107827 Hartree
ZPE 0.150082 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -7765.359024 Hartree
Enthalpy -7765.358080 Hartree
Free Energy -7765.413806 Hartree
Cv 40.768 cal/mol-K
Entropy 117.285 cal/mol-K
Dipole Moment 17.9150 Debye
Server class (241075)
CPU time 9789 sec

Geometry Sequence Energies

Step Energy (au)  
0 -7765.51950953  
1 -7765.52061262  
2 -7765.52104560  
3 -7765.52130824  
4 -7765.52175443  
5 -7765.52123560  
6 -7765.52085626  
7 -7765.52002854  
8 -7765.52039598  
9 -7765.52062837  
10 -7765.52091907  
11 -7765.52100461  
12 -7765.52104989  
13 -7765.52106110  
14 -7765.52079387  
15 -7765.52106359  
16 -7765.52107498  
17 -7765.52107769  
18 -7765.52107797  
19 -7765.52107812  
20 -7765.52107827  
21 -7765.52107827  
22 -7765.52107827  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.58896 0.01964559095
b 0.24108 0.00804156321
c 0.18434 0.00614892053

Partial Charges

Atom Symbol Charge
1 C -0.143400  
2 O -0.334131  
3 C 0.204799  
4 C -0.136847  
5 C -0.028014  
6 C -0.071579  
7 C -0.030981  
8 C -0.100896  
9 H 0.126454  
10 H 0.124497  
11 C -0.104841  
12 H 0.191988  
13 H 0.191083  
14 H 0.126532  
15 H 0.141967  
16 H 0.147267  
17 H 0.138504  
18 H 0.138650  
19 Cl -0.810875  
20 I -0.770178  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -127.0202 566.8000
2 A 30.1412 2.5486
3 A 50.8615 7.1220
4 A 57.0893 46.5835
5 A 68.7336 20.6219
6 A 69.4783 38.1340
7 A 104.7609 31.6431
8 A 177.9169 32.9137
9 A 232.4885 21.7942
10 A 237.5645 3.1159
11 A 361.7521 2.1150
12 A 372.0707 128.4151
13 A 414.5737 0.5555
14 A 419.2118 96.7498
15 A 527.1480 145.9210
16 A 536.2908 47.6928
17 A 642.6486 4.3492
18 A 743.1491 0.2897
19 A 745.3940 0.0679
20 A 756.8029 8.1816
21 A 825.2724 2.9816
22 A 854.0774 132.7848
23 A 854.6097 30.9409
24 A 936.0376 348.3250
25 A 981.2840 2.1796
26 A 982.7321 16.6296
27 A 990.0423 0.0137
28 A 1014.7277 3.8194
29 A 1029.6314 138.8908
30 A 1146.7647 31.5879
31 A 1166.2138 0.8843
32 A 1183.4536 719.6777
33 A 1203.8114 7.8309
34 A 1299.1158 1203.8313
35 A 1310.1103 422.0356
36 A 1336.4913 4.0154
37 A 1363.4618 108.6002
38 A 1473.2220 28.0891
39 A 1475.2291 66.4913
40 A 1487.8674 15.4985
41 A 1493.0583 198.2411
42 A 1497.4041 12.0285
43 A 1551.8701 3.1084
44 A 1580.8846 39.3922
45 A 1632.8762 997.7701
46 A 3033.1990 81.6813
47 A 3105.5752 31.8039
48 A 3158.4704 22.8092
49 A 3185.2816 4.2027
50 A 3186.0094 3.7731
51 A 3202.7357 9.0458
52 A 3218.8963 10.7436
53 A 3229.0952 51.3374
54 A 3340.9761 4.4555
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW.