WebMO Job Summary
262098: C6H14OCl(-1) E2 trans Zaitsev TS 2-chlorobutane ethoxide (EtOH), 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) SCRF=(PCM,Solvent=ethanol) freq
Method
B3LYP
Stoichiometry
C
6
H
14
ClO(1-)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-772.720327886 Hartree
ZPE
0.184606 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-772.523915 Hartree
Enthalpy
-772.522971 Hartree
Free Energy
-772.574747 Hartree
C
v
39.460 cal/mol-K
Entropy
108.971 cal/mol-K
Dipole Moment
2.6025 Debye
Server
class (263043)
CPU time
17999.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-772.700030555
1
-772.715795379
2
-772.716280978
3
-772.717040809
4
-772.716926004
5
-772.716523720
6
-772.716348462
7
-772.716230608
8
-772.717562320
9
-772.717801376
10
-772.719406887
11
-772.720365004
12
-772.720373325
13
-772.720260112
14
-772.720279684
15
-772.720321067
16
-772.720283075
17
-772.720302102
18
-772.720299642
19
-772.720306210
20
-772.720310337
21
-772.720322322
22
-772.720322664
23
-772.720325506
24
-772.720327100
25
-772.720328178
26
-772.720329561
27
-772.720328695
28
-772.720329048
29
-772.720327886
30
-772.720327886
31
-772.720327886
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.58700
0.08629303143
b
0.61834
0.02062560226
c
0.56169
0.01873596166
Partial Charges
Atom
Symbol
Charge
1
C
-0.579541
2
H
0.127138
3
H
0.120091
4
C
-0.318862
5
C
0.435682
6
C
-0.624144
7
H
0.138342
8
H
0.158274
9
H
0.136711
10
H
0.140453
11
H
0.093927
12
H
0.122087
13
H
0.390050
14
O
-0.802984
15
C
0.076468
16
C
-0.410191
17
H
0.102738
18
H
0.097221
19
H
0.101298
20
H
0.049290
21
H
0.042323
22
Cl
-0.596370
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-505.7059
4708.5599
2
A
39.1722
1.3362
3
A
47.8330
3.0461
4
A
79.2815
8.7859
5
A
101.0423
18.7198
6
A
131.6817
8.8674
7
A
162.0085
6.2606
8
A
193.9156
0.4044
9
A
198.6578
4.7943
10
A
203.9544
3.3632
11
A
261.2392
8.0612
12
A
292.1021
3.3246
13
A
293.6487
3.8507
14
A
433.6718
51.1573
15
A
463.2131
4.4947
16
A
471.7981
1.4318
17
A
797.2701
13.0802
18
A
843.7298
293.5974
19
A
864.0742
17.0048
20
A
869.3729
40.8907
21
A
949.2544
17.8341
22
A
987.5537
879.7083
23
A
1002.6572
335.7397
24
A
1031.4278
134.6386
25
A
1052.5578
14.3224
26
A
1089.7479
422.7011
27
A
1096.9150
98.6912
28
A
1143.2524
157.0660
29
A
1164.3640
4.4099
30
A
1213.0512
556.6824
31
A
1294.8526
1068.9999
32
A
1301.4528
244.4137
33
A
1311.5258
8.2919
34
A
1358.3080
14.2935
35
A
1375.7211
14.0792
36
A
1397.4197
19.2458
37
A
1403.0801
23.0892
38
A
1414.2015
196.3396
39
A
1453.2134
14.1964
40
A
1467.7009
6.0771
41
A
1472.0821
15.5578
42
A
1481.4543
1.9705
43
A
1483.9287
51.2585
44
A
1485.6024
48.9607
45
A
1490.8776
19.3324
46
A
1503.8682
57.2640
47
A
1582.2463
965.2078
48
A
2773.5881
334.5816
49
A
2820.7134
287.6674
50
A
2992.5041
74.6141
51
A
3012.9836
55.7097
52
A
3016.8422
8.4637
53
A
3031.5103
23.5876
54
A
3049.8781
92.1119
55
A
3062.2363
88.0803
56
A
3066.7086
45.5129
57
A
3077.5748
57.5330
58
A
3085.0578
19.8308
59
A
3125.5538
16.8283
60
A
3161.6600
18.9744
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS.