WebMO Job Summary

556335: C8H18O2 2,5-dimethylhexan-2,5-diol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C8H18O2
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
Cv 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  

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

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