WebMO Job Summary
556343: C8H18OCl(+1) protonated 2-chloro,2-5-hexan-2-ol, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
8
H
18
ClO(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-850.939430127 Hartree
ZPE
0.253896 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-850.672223 Hartree
Enthalpy
-850.671279 Hartree
Free Energy
-850.724312 Hartree
C
v
50.432 cal/mol-K
Entropy
111.617 cal/mol-K
Dipole Moment
14.6604 Debye
Server
batch (569406)
CPU time
8071.1 sec
Geometry Sequence Energies
Step
Energy
0
-850.912937382
1
-850.932097902
2
-850.937390826
3
-850.938918963
4
-850.939297206
5
-850.939317031
6
-850.939396378
7
-850.939417055
8
-850.939426042
9
-850.939428547
10
-850.939429847
11
-850.939430195
12
-850.939430127
13
-850.939430127
14
-850.939430127
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.77146
0.05908954521
b
0.53916
0.01798444176
c
0.50901
0.01697874601
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
42.7573
0.1731
2
A
71.2066
1.2402
3
A
123.4912
3.9590
4
A
139.5874
3.4706
5
A
186.8971
3.2659
6
A
217.0642
3.9629
7
A
251.0697
1.1531
8
A
255.4752
0.8714
9
A
273.1703
1.0032
10
A
285.9186
0.9324
11
A
305.7903
45.7396
12
A
312.2771
1.1639
13
A
326.5755
2.8456
14
A
350.1274
46.0947
15
A
361.6642
15.5203
16
A
397.6599
8.5647
17
A
422.9652
3.5199
18
A
439.5151
5.2385
19
A
478.5963
63.2606
20
A
498.5194
5.1277
21
A
517.6506
100.3126
22
A
549.7888
50.4768
23
A
767.8507
4.8791
24
A
792.8813
320.1289
25
A
811.1352
68.0429
26
A
846.2844
2.6616
27
A
921.8039
0.1824
28
A
939.5337
1.6723
29
A
956.2720
0.8417
30
A
965.4424
9.5574
31
A
981.4357
9.4452
32
A
1022.5985
3.1776
33
A
1045.7532
1.8695
34
A
1065.1413
3.6914
35
A
1089.3888
2.0981
36
A
1121.8879
75.6407
37
A
1161.3205
7.3745
38
A
1190.1511
42.3547
39
A
1239.9727
42.7502
40
A
1248.8141
42.4084
41
A
1276.0664
25.5029
42
A
1332.4402
46.9150
43
A
1358.8760
27.1229
44
A
1371.5100
5.6139
45
A
1430.4412
9.0016
46
A
1438.7229
10.5420
47
A
1440.2986
25.5484
48
A
1449.5917
15.1945
49
A
1453.3465
9.0383
50
A
1493.3779
0.0012
51
A
1498.8174
3.1668
52
A
1501.8814
1.4818
53
A
1505.2204
0.5107
54
A
1510.9399
4.1553
55
A
1514.6466
6.7025
56
A
1517.5373
4.6622
57
A
1523.2264
11.4085
58
A
1526.4522
21.4086
59
A
1531.2642
12.1167
60
A
1711.5719
177.8264
61
A
3055.2448
2.6829
62
A
3056.9876
16.5837
63
A
3063.6453
32.0188
64
A
3070.1284
4.3768
65
A
3073.1562
16.9876
66
A
3080.0947
6.2717
67
A
3103.7072
0.5512
68
A
3120.3777
23.7729
69
A
3127.2564
23.1559
70
A
3131.6182
32.8719
71
A
3143.5080
2.9207
72
A
3148.1137
18.5094
73
A
3148.3181
20.4348
74
A
3153.0553
34.9240
75
A
3154.3695
18.3011
76
A
3169.1511
9.8633
77
A
3602.2392
225.7846
78
A
3684.6851
279.8734
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN