WebMO Job Summary
556335: C8H18O2 2,5-dimethylhexan-2,5-diol, 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
O
2
Symmetry
CI
Basis
6-31G(d)
RB3LYP Energy
-466.143689002 Hartree
ZPE
0.253948 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-465.876654 Hartree
Enthalpy
-465.875709 Hartree
Free Energy
-465.928305 Hartree
C
v
49.511 cal/mol-K
Entropy
110.698 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (569398)
CPU time
3478.1 sec
Geometry Sequence Energies
Step
Energy
0
-466.120050090
1
-466.141362194
2
-466.143090932
3
-466.143647108
4
-466.143684602
5
-466.143688609
6
-466.143689002
7
-466.143689002
8
-466.143689002
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.32113
0.07742456283
b
0.62190
0.02074435108
c
0.61534
0.02052553303
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
AU
26.9698
1.7839
2
AU
70.6094
5.1711
3
AG
122.6102
0.0000
4
AU
128.4754
3.2890
5
AG
217.7917
0.0000
6
AU
240.0723
1.0881
7
AG
245.8679
0.0000
8
AG
262.1198
0.0000
9
AU
270.6094
0.8170
10
AG
283.6906
0.0000
11
AU
293.4263
302.1292
12
AG
300.1763
0.0000
13
AG
338.8536
0.0000
14
AU
351.1034
12.8972
15
AU
374.0964
33.9876
16
AG
398.6635
0.0000
17
AU
436.6240
13.0263
18
AG
457.7640
0.0000
19
AU
478.9754
27.6999
20
AU
515.9762
16.5220
21
AG
550.9078
0.0000
22
AU
751.4153
7.9288
23
AU
772.6271
11.8346
24
AG
789.4649
0.0000
25
AG
916.5114
0.0000
26
AG
923.9721
0.0000
27
AU
929.7934
26.2682
28
AU
935.9164
45.7466
29
AG
944.6823
0.0000
30
AU
963.3141
32.8414
31
AG
997.7368
0.0000
32
AU
1024.6488
0.4882
33
AG
1050.5275
0.0000
34
AG
1076.5853
0.0000
35
AU
1117.3351
217.7624
36
AU
1169.9856
111.6581
37
AG
1171.8794
0.0000
38
AU
1184.8164
31.5768
39
AG
1222.7134
0.0000
40
AG
1237.0415
0.0000
41
AU
1282.5947
34.1337
42
AU
1338.3112
23.2324
43
AG
1354.9951
0.0000
44
AG
1386.9409
0.0000
45
AU
1397.7691
148.3116
46
AG
1421.9206
0.0000
47
AU
1423.6610
23.3456
48
AG
1424.2696
0.0000
49
AU
1440.2037
14.8759
50
AG
1441.7961
0.0000
51
AG
1495.1813
0.0000
52
AU
1504.4677
0.9878
53
AG
1505.5428
0.0000
54
AU
1509.6879
1.9548
55
AG
1513.6167
0.0000
56
AU
1516.9456
6.3566
57
AG
1523.9131
0.0000
58
AU
1523.9976
1.7762
59
AG
1532.5757
0.0000
60
AU
1533.8701
24.4981
61
AU
3039.5040
47.2303
62
AG
3039.7378
0.0000
63
AG
3042.3801
0.0000
64
AU
3046.4348
76.3598
65
AG
3053.1096
0.0000
66
AU
3055.8447
78.9020
67
AG
3087.7392
0.0000
68
AU
3102.8400
10.6813
69
AG
3102.9329
0.0000
70
AU
3105.3516
81.5462
71
AG
3108.4399
0.0000
72
AU
3109.7766
159.6954
73
AG
3121.0120
0.0000
74
AU
3121.7786
146.5176
75
AU
3132.4221
89.5161
76
AG
3132.4901
0.0000
77
AG
3724.9310
0.0000
78
AU
3724.9406
32.3092
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Not by the face shall a man be known, but by the mask. -- Karen Blixen