WebMO Job Summary

262357: C6H14O (R)-3,3-dimethyl-2-butanol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C6H14O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -312.400360532 Hartree
ZPE 0.191468 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -312.199491 Hartree
Enthalpy -312.198547 Hartree
Free Energy -312.241589 Hartree
Cv 35.387 cal/mol-K
Entropy 90.590 cal/mol-K
Dipole Moment 1.5465 Debye
Server class (263302)
CPU time 5235.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -312.385889347  
1 -312.398392407  
2 -312.400027904  
3 -312.400323686  
4 -312.400347556  
5 -312.400358817  
6 -312.400360396  
7 -312.400360532  
8 -312.400360532  
9 -312.400360532  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.07685 0.10263266863
b 2.22143 0.07409892880
c 1.85150 0.06175939223

Partial Charges

Atom Symbol Charge
1 C -0.520571  
2 C 0.188805  
3 C 0.444913  
4 C -0.469572  
5 H 0.114020  
6 H 0.143147  
7 H 0.108689  
8 C -0.503627  
9 H 0.113832  
10 H 0.110661  
11 H 0.147732  
12 C -0.475709  
13 H 0.118589  
14 H 0.114030  
15 H 0.118535  
16 O -0.455119  
17 H 0.262438  
18 H 0.074574  
19 H 0.123923  
20 H 0.131960  
21 H 0.108749  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 77.0601 2.4802
2 A 201.6225 0.7431
3 A 239.1684 62.3522
4 A 241.9720 13.7151
5 A 248.3848 25.9963
6 A 255.2408 2.6442
7 A 270.4509 0.5802
8 A 292.2776 1.9758
9 A 350.3659 0.9594
10 A 360.9931 2.6598
11 A 386.3768 0.8968
12 A 445.6217 1.1143
13 A 478.0057 5.4826
14 A 557.6279 4.5432
15 A 708.9699 2.9580
16 A 844.2508 0.6696
17 A 914.9224 30.3499
18 A 932.3209 0.7422
19 A 938.8851 0.2105
20 A 965.5074 0.0678
21 A 1008.3882 2.2011
22 A 1023.2168 14.0407
23 A 1051.3817 10.8807
24 A 1104.2850 24.8713
25 A 1120.8082 46.3140
26 A 1199.4674 27.4009
27 A 1239.0199 6.7278
28 A 1258.5785 6.8235
29 A 1304.2863 12.5163
30 A 1372.0092 3.9045
31 A 1396.3397 4.2508
32 A 1399.4409 2.5340
33 A 1402.3137 11.5717
34 A 1410.1642 20.8467
35 A 1434.7244 10.0837
36 A 1480.0449 0.3529
37 A 1488.6790 1.6790
38 A 1494.2257 0.9159
39 A 1497.2328 6.9967
40 A 1499.2869 8.7321
41 A 1508.8205 2.8245
42 A 1511.3359 3.9469
43 A 1525.2870 15.2925
44 A 2955.2719 48.8413
45 A 3016.5257 19.4729
46 A 3020.7386 49.2567
47 A 3023.6799 34.2449
48 A 3030.0736 7.7889
49 A 3071.2500 4.5312
50 A 3076.1303 13.9165
51 A 3079.6031 4.6399
52 A 3079.9992 92.5664
53 A 3089.7247 50.9971
54 A 3104.9941 15.4369
55 A 3110.8815 18.8352
56 A 3112.3815 25.1706
57 A 3833.9268 22.6568
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922.