WebMO Job Summary

385191: C8H18O (3S,4R)-3,4-dimethyl-3-hexanol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H18O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -390.918551981 Hartree
ZPE 0.250840 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -390.655714 Hartree
Enthalpy -390.654769 Hartree
Free Energy -390.704400 Hartree
Cv 44.740 cal/mol-K
Entropy 104.457 cal/mol-K
Dipole Moment 1.3528 Debye
Server batch (396376)
CPU time 1953.1 sec

Geometry Sequence Energies

Step Energy  
0 -390.912163018  
1 -390.918120232  
2 -390.918338960  
3 -390.918421957  
4 -390.918527341  
5 -390.918541100  
6 -390.918548372  
7 -390.918550198  
8 -390.918551241  
9 -390.918551981  
10 -390.918551981  
11 -390.918551981  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.62421 0.08753422343
b 0.93779 0.03128130728
c 0.85902 0.02865382291

Partial Charges

Atom Symbol Charge
1 C -0.465067  
2 C 0.312923  
3 C -0.078861  
4 C -0.262377  
5 C -0.450423  
6 H 0.143510  
7 H 0.142370  
8 H 0.137258  
9 H 0.155056  
10 H 0.129098  
11 C -0.466602  
12 H 0.146739  
13 H 0.145308  
14 H 0.146443  
15 H 0.098056  
16 C -0.276391  
17 H 0.115401  
18 H 0.136754  
19 C -0.444914  
20 H 0.137476  
21 H 0.145025  
22 H 0.155862  
23 O -0.639182  
24 H 0.381123  
25 H 0.157946  
26 H 0.139865  
27 H 0.157604  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 72.7484 0.0269
2 A 80.4827 0.1290
3 A 88.5130 0.0597
4 A 164.1050 0.2302
5 A 201.0874 0.5509
6 A 217.4142 0.0411
7 A 232.8027 0.6823
8 A 244.8071 2.8769
9 A 285.5031 0.2153
10 A 309.1274 0.7472
11 A 326.7754 1.9226
12 A 336.7842 26.0036
13 A 351.8958 54.0135
14 A 373.3571 47.7556
15 A 404.4474 2.8519
16 A 465.9991 11.3813
17 A 495.0200 4.7760
18 A 599.1879 1.7788
19 A 729.2433 3.2700
20 A 788.1140 1.8019
21 A 797.7517 1.1743
22 A 846.5472 1.2876
23 A 911.4465 3.5018
24 A 932.0700 17.6081
25 A 976.6257 19.2989
26 A 996.8688 0.1357
27 A 1003.7105 21.8342
28 A 1015.0068 2.4625
29 A 1046.3036 3.4973
30 A 1071.8352 1.7700
31 A 1107.0136 1.8796
32 A 1135.9799 3.8907
33 A 1164.6808 43.7189
34 A 1176.1997 21.4352
35 A 1215.9635 10.0760
36 A 1225.1416 15.8520
37 A 1306.9816 28.5737
38 A 1313.9706 0.7260
39 A 1321.6311 7.6026
40 A 1371.4701 1.3272
41 A 1386.0874 0.4597
42 A 1393.4795 5.6874
43 A 1412.1500 7.8218
44 A 1435.8904 2.4390
45 A 1438.7370 6.1664
46 A 1447.0060 5.6908
47 A 1456.6690 18.2881
48 A 1508.5914 0.8425
49 A 1518.1431 1.7805
50 A 1523.4575 0.5212
51 A 1524.8884 4.2218
52 A 1527.1747 1.7336
53 A 1533.4587 6.4468
54 A 1538.9575 4.5546
55 A 1540.5472 7.2486
56 A 1543.2930 5.5452
57 A 1546.5579 1.2996
58 A 2963.5817 28.1445
59 A 3008.7509 38.6609
60 A 3036.5930 16.3122
61 A 3042.3048 41.8075
62 A 3053.2612 12.3164
63 A 3057.6088 31.8667
64 A 3071.1916 6.2602
65 A 3079.2987 27.0025
66 A 3090.5744 2.6720
67 A 3107.1788 38.9192
68 A 3112.6313 37.2674
69 A 3116.7317 26.9493
70 A 3117.6571 70.4729
71 A 3127.7300 32.4165
72 A 3138.3343 33.5856
73 A 3141.5616 15.8211
74 A 3146.6860 27.1092
75 A 3714.7203 4.2531
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Experience is what you get when you don't get what you want. -- Dan Stanford