WebMO Job Summary
262064: C6H14OCl(-1) E2 cis 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,calcFC) SCRF=(PCM,Solvent=ethanol) FREQ
Method
B3LYP
Stoichiometry
C
6
H
14
ClO(1-)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-772.718837846 Hartree
ZPE
0.184767 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-772.522231 Hartree
Enthalpy
-772.521287 Hartree
Free Energy
-772.573309 Hartree
C
v
39.445 cal/mol-K
Entropy
109.490 cal/mol-K
Dipole Moment
2.3972 Debye
Server
class (263009)
CPU time
11926.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-772.717097007
1
-772.718355679
2
-772.718705055
3
-772.718787927
4
-772.718732641
5
-772.718796779
6
-772.718834326
7
-772.718836910
8
-772.718837722
9
-772.718837818
10
-772.718837846
11
-772.718837846
12
-772.718837846
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.38882
0.07968245819
b
0.60017
0.02001951630
c
0.55818
0.01861888067
Partial Charges
Atom
Symbol
Charge
1
C
-0.503960
2
H
0.124223
3
H
0.119469
4
C
-0.391198
5
C
0.458084
6
H
0.143692
7
C
-0.602230
8
H
0.138726
9
H
0.137510
10
H
0.156190
11
H
0.100196
12
H
0.121050
13
H
0.407899
14
O
-0.799242
15
C
0.049205
16
H
0.048639
17
C
-0.391538
18
H
0.100927
19
H
0.096645
20
H
0.102522
21
H
0.039277
22
Cl
-0.656088
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-490.8824
4559.4517
2
A
36.3140
3.8474
3
A
50.9864
4.4231
4
A
80.5202
11.2332
5
A
83.1946
15.1226
6
A
138.6417
10.6591
7
A
173.0250
3.0433
8
A
181.1120
12.0936
9
A
188.8888
1.7883
10
A
209.3421
0.7826
11
A
247.0289
9.9417
12
A
273.0914
3.8186
13
A
286.6559
9.7505
14
A
435.9477
50.1996
15
A
464.8615
5.7483
16
A
558.8341
3.6923
17
A
798.5375
12.5784
18
A
820.8473
116.1748
19
A
843.4680
62.8499
20
A
868.7106
64.4966
21
A
925.5594
53.6618
22
A
967.0783
613.5201
23
A
1007.9456
8.0845
24
A
1017.1184
704.9143
25
A
1044.9126
33.9436
26
A
1091.2164
451.9920
27
A
1106.1900
88.4223
28
A
1163.2474
35.6807
29
A
1165.7154
17.7459
30
A
1185.1805
404.4094
31
A
1285.1482
1554.8753
32
A
1302.0249
95.1604
33
A
1375.6974
14.4215
34
A
1377.2379
2.7409
35
A
1385.9879
15.7081
36
A
1399.3602
35.5775
37
A
1403.6289
82.5237
38
A
1415.7605
16.2819
39
A
1435.4308
89.6028
40
A
1464.4548
26.7628
41
A
1468.8525
5.4994
42
A
1474.1287
9.9752
43
A
1483.0034
51.7991
44
A
1489.4999
46.4795
45
A
1494.7484
10.2329
46
A
1503.0150
46.4635
47
A
1583.8617
1214.7773
48
A
2775.1903
333.0574
49
A
2817.8573
292.7838
50
A
2992.4696
77.2495
51
A
3016.0833
10.9112
52
A
3016.9563
47.3148
53
A
3049.6595
91.5563
54
A
3054.3547
20.5641
55
A
3062.0138
86.2597
56
A
3072.3567
41.5646
57
A
3085.7490
49.7589
58
A
3094.9257
30.3847
59
A
3129.8908
14.8174
60
A
3179.8228
14.4516
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.