WebMO Job Summary
240159: C7H6Cl2I(-1) SN2 TS 4-chlorobenzyl 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
7
H
6
Cl
2
I(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
C
v
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
None
Loop
Cycle
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
Show all
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.