WebMO Job Summary
240168: C7H6O2NClI(-1) SN2 TS 4-nitrobenzyl chloride iodide (acetone) Cs, Transition State Optimization - Gaussian
Raw Output
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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
ClINO
2
(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
C
v
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
None
Loop
Cycle
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
Show all
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.