WebMO Job Summary
556342: C8H17OCl 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
17
ClO
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-850.531082411 Hartree
ZPE
0.240762 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-850.277281 Hartree
Enthalpy
-850.276336 Hartree
Free Energy
-850.329476 Hartree
C
v
48.791 cal/mol-K
Entropy
111.842 cal/mol-K
Dipole Moment
3.1016 Debye
Server
batch (569405)
CPU time
6293.8 sec
Geometry Sequence Energies
Step
Energy
0
-850.509954095
1
-850.527176285
2
-850.530054626
3
-850.530866836
4
-850.531052589
5
-850.531073448
6
-850.531081189
7
-850.531082360
8
-850.531082411
9
-850.531082411
10
-850.531082411
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.82340
0.06082207712
b
0.54390
0.01814255114
c
0.51582
0.01720590316
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
22.9996
2.5524
2
A
67.9292
4.0151
3
A
122.4290
1.8352
4
A
137.0540
0.7646
5
A
196.5314
1.0837
6
A
234.8136
2.1649
7
A
256.1732
0.0542
8
A
261.2063
0.2034
9
A
275.5188
3.2083
10
A
285.0800
23.0100
11
A
290.3607
117.2775
12
A
311.0043
1.5925
13
A
328.9424
18.4066
14
A
341.9281
9.0037
15
A
359.9417
19.4368
16
A
404.6999
3.6958
17
A
430.7929
10.1684
18
A
453.2871
11.9095
19
A
493.0671
27.2973
20
A
517.6508
54.8683
21
A
550.2713
15.0516
22
A
762.1342
2.3918
23
A
779.3729
2.0209
24
A
835.8483
39.6613
25
A
919.8449
1.2798
26
A
928.4754
31.0416
27
A
940.9857
12.7990
28
A
954.1687
1.3297
29
A
966.6005
18.7670
30
A
1001.7524
0.9955
31
A
1030.7364
0.1629
32
A
1055.1817
9.6263
33
A
1082.4524
8.8575
34
A
1117.6056
152.8811
35
A
1168.4326
45.9456
36
A
1171.7288
25.6549
37
A
1198.0971
11.2887
38
A
1230.2969
12.9263
39
A
1258.4554
33.6493
40
A
1287.8060
38.0900
41
A
1343.9142
12.5924
42
A
1357.7370
5.8177
43
A
1391.5248
72.4086
44
A
1423.5618
7.6031
45
A
1426.2305
5.8985
46
A
1428.3686
13.2262
47
A
1440.9620
9.2928
48
A
1445.3452
4.7874
49
A
1492.7310
0.0928
50
A
1501.1403
1.9354
51
A
1504.8672
0.2002
52
A
1508.4875
3.0684
53
A
1511.3406
0.2757
54
A
1514.2004
3.5858
55
A
1515.3100
8.5976
56
A
1523.2054
0.8094
57
A
1529.1925
3.7793
58
A
1531.9593
18.2600
59
A
3041.3209
24.4908
60
A
3046.6067
25.6175
61
A
3052.0402
10.1415
62
A
3053.5805
15.1962
63
A
3060.5239
30.7822
64
A
3060.8982
48.0155
65
A
3090.8577
3.5446
66
A
3104.8979
4.3830
67
A
3108.5199
55.6855
68
A
3111.5031
79.7259
69
A
3122.6294
21.0015
70
A
3123.2608
67.2329
71
A
3127.4974
44.2597
72
A
3133.0263
44.5618
73
A
3144.0630
35.8643
74
A
3153.7523
30.9344
75
A
3725.6287
18.5209
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931