WebMO Job Summary
240184: C8H9ClI(-1) SN2 TS 4-tolyl chloride iodide (acetone) Cs, Transition State Optimization - Gaussian
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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
C
8
H
9
ClI(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
C
v
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
None
Loop
Cycle
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
Show all
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.