WebMO Job Summary
240171: C8H9OClI(-1) SN2 TS 4-methoxybenzyl chloride iodide (acetone), 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
ClIO(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
C
v
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
None
Loop
Cycle
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
Show all
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.