WebMO Job Summary
536082: C6H14OCl(-1) E2 cis Zaitsev TS, Transition State Optimization & - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcAll) SCRF=(PCM,Solvent=ethanol) Geom=Connectivity FREQ
Stoichiometry
C
6
H
14
ClO(1-)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-772.563618156 Hartree
ZPE
0.186934 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-772.365059 Hartree
Enthalpy
-772.364115 Hartree
Free Energy
-772.415377 Hartree
C
v
38.917 cal/mol-K
Entropy
107.889 cal/mol-K
Dipole Moment
0.9050 Debye
Server
batch (549135)
CPU time
40637.2 sec
Geometry Sequence Energies
Step
Energy
0
-772.529215884
1
-772.547596302
2
-772.555380652
3
-772.559173806
4
-772.560950578
5
-772.562166835
6
-772.562862508
7
-772.563414014
8
-772.563565453
9
-772.563588846
10
-772.563592411
11
-772.562431108
12
-772.563295423
13
-772.563585406
14
-772.563605324
15
-772.563616629
16
-772.563613271
17
-772.563618546
18
-772.563616314
19
-772.563618636
20
-772.563617451
21
-772.563618323
22
-772.563617824
23
-772.563618156
24
-772.563618156
25
-772.563618156
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.49452
0.08320823068
b
0.60367
0.02013626373
c
0.57583
0.01920762129
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-473.5522
3728.9377
2
A
47.5484
2.5738
3
A
52.0763
0.8145
4
A
78.8624
8.1561
5
A
94.3522
27.0837
6
A
137.3827
5.2366
7
A
161.7408
6.9330
8
A
184.2637
15.8450
9
A
207.4779
11.8811
10
A
241.3804
3.0536
11
A
258.6469
6.1797
12
A
291.0217
0.1624
13
A
304.8295
19.8905
14
A
430.0954
40.4409
15
A
483.4966
11.8042
16
A
561.6039
7.3489
17
A
799.3427
7.3953
18
A
817.9619
389.0222
19
A
857.7195
11.6221
20
A
876.5358
19.9014
21
A
944.7430
89.1198
22
A
982.4709
651.8614
23
A
1018.4066
3.9026
24
A
1036.2198
653.4316
25
A
1058.5073
21.6605
26
A
1099.8531
488.1388
27
A
1137.5739
71.4501
28
A
1178.9777
8.0244
29
A
1188.2327
18.1203
30
A
1206.2010
94.7632
31
A
1289.1821
865.1971
32
A
1316.5613
8.5968
33
A
1393.4863
19.2609
34
A
1395.5162
81.6278
35
A
1402.5557
19.3218
36
A
1422.8478
32.2500
37
A
1438.2141
10.0233
38
A
1456.5908
17.4974
39
A
1470.9903
110.7359
40
A
1503.3070
1.9005
41
A
1505.7698
6.1836
42
A
1510.2431
2.1986
43
A
1517.6475
38.9094
44
A
1521.9862
21.5417
45
A
1525.9874
12.2639
46
A
1546.0756
18.0138
47
A
1603.3782
655.5989
48
A
2727.4780
317.1619
49
A
2786.7933
339.4066
50
A
3010.6401
74.5382
51
A
3035.3209
46.8217
52
A
3037.1230
14.9880
53
A
3070.5741
34.6438
54
A
3073.7363
105.0224
55
A
3085.6734
96.4546
56
A
3094.9627
45.5455
57
A
3107.4402
66.6394
58
A
3121.8745
23.3235
59
A
3153.2378
20.1589
60
A
3191.9073
29.6491
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899