WebMO Job Summary
262087: C6H14OCl(-1) SN2 TS 2-chlorobutane ethoxide, Transition State Optimization - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC,Z-Matrix) SCRF=(PCM,Solvent=ethanol) freq
Method
B3LYP
Stoichiometry
C
6
H
14
ClO(1-)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-772.715461798 Hartree
ZPE
0.187386 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-772.516185 Hartree
Enthalpy
-772.515241 Hartree
Free Energy
-772.566679 Hartree
C
v
39.977 cal/mol-K
Entropy
108.261 cal/mol-K
Dipole Moment
4.2291 Debye
Server
class (263032)
CPU time
3988.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-772.715461798
1
-772.715461798
2
-772.715461798
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.48917
0.08302977388
b
0.67448
0.02249823109
c
0.59620
0.01988709136
Partial Charges
Atom
Symbol
Charge
1
C
-0.587015
2
C
-0.072651
3
C
0.514842
4
C
-0.635157
5
H
0.130928
6
H
0.132428
7
H
0.174367
8
H
0.152226
9
H
0.107232
10
H
0.142147
11
H
0.117384
12
H
0.133322
13
H
0.126577
14
Cl
-0.681277
15
O
-0.781426
16
C
0.188496
17
C
-0.540735
18
H
0.096919
19
H
0.100474
20
H
0.100107
21
H
0.040460
22
H
0.040351
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-361.4796
1366.7951
2
A
36.9757
4.2446
3
A
75.9070
0.8290
4
A
96.6576
1.4135
5
A
111.4529
18.5335
6
A
128.0663
19.7579
7
A
151.6109
14.8483
8
A
186.7099
19.9354
9
A
194.2666
2.9926
10
A
217.9745
3.6831
11
A
270.6428
8.1530
12
A
278.5078
2.2001
13
A
290.7473
5.6747
14
A
337.8816
22.5470
15
A
448.4303
2.8844
16
A
465.1481
37.0206
17
A
756.0650
52.2332
18
A
803.7847
0.6010
19
A
841.5437
8.4141
20
A
867.1735
34.6261
21
A
889.5562
4.7645
22
A
971.1184
123.4404
23
A
995.4408
5.5264
24
A
1028.5117
13.3223
25
A
1037.3407
186.2560
26
A
1087.1504
145.6067
27
A
1119.0798
18.4578
28
A
1129.8901
208.5631
29
A
1169.1753
2.8438
30
A
1178.9971
6.5634
31
A
1281.9413
17.9259
32
A
1286.4412
1.4357
33
A
1311.5091
3.9299
34
A
1368.6538
8.6911
35
A
1373.6630
44.5234
36
A
1378.7830
54.3870
37
A
1401.8000
5.3303
38
A
1419.3316
19.5372
39
A
1444.3810
11.2132
40
A
1464.3114
7.1076
41
A
1472.3852
17.5971
42
A
1473.3846
8.7227
43
A
1477.2012
2.9179
44
A
1486.3196
8.8811
45
A
1497.9697
15.3454
46
A
1500.2406
19.8282
47
A
2748.4834
322.1306
48
A
2767.1283
410.4161
49
A
2987.5133
138.0336
50
A
3025.1997
15.2583
51
A
3031.6342
53.3268
52
A
3033.9049
31.8682
53
A
3045.0420
105.8916
54
A
3052.7134
13.9711
55
A
3058.5847
91.7920
56
A
3090.1460
46.4479
57
A
3095.7638
5.7044
58
A
3103.5301
41.3668
59
A
3119.4024
26.2228
60
A
3289.7838
4.0334
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE.