WebMO Job Summary

273831: C6H14O 3-methyl-3-pentanol conformer 2, 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 -312.403089783 Hartree
ZPE 0.191791 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -312.201791 Hartree
Enthalpy -312.200846 Hartree
Free Energy -312.244596 Hartree
Cv 34.940 cal/mol-K
Entropy 92.078 cal/mol-K
Dipole Moment 1.6078 Debye
Server class (274775)
CPU time 5717.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -312.401291987  
1 -312.402439904  
2 -312.402897347  
3 -312.403046656  
4 -312.403082830  
5 -312.403088095  
6 -312.403089133  
7 -312.403089471  
8 -312.403089639  
9 -312.403089753  
10 -312.403089783  
11 -312.403089783  
12 -312.403089783  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.34811 0.14503733780
b 1.59994 0.05336825385
c 1.57077 0.05239524738

Partial Charges

Atom Symbol Charge
1 C -0.558891  
2 C -0.031671  
3 C 0.504772  
4 C -0.118538  
5 C -0.511930  
6 H 0.123554  
7 H 0.109745  
8 H 0.117420  
9 H 0.104265  
10 H 0.109778  
11 C -0.564567  
12 H 0.109205  
13 H 0.131057  
14 H 0.123200  
15 O -0.469142  
16 H 0.244185  
17 H 0.101404  
18 H 0.109907  
19 H 0.114134  
20 H 0.108704  
21 H 0.143408  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 85.4378 0.5767
2 A 93.2339 1.0502
3 A 193.3603 0.6036
4 A 213.3014 0.4738
5 A 224.1922 7.2392
6 A 250.4584 70.9998
7 A 271.7713 33.9053
8 A 318.0875 1.1041
9 A 337.9792 2.9687
10 A 381.9493 2.3275
11 A 415.0181 0.3741
12 A 448.5012 7.1972
13 A 554.3008 3.2241
14 A 719.9584 2.0499
15 A 777.3065 0.2353
16 A 790.7140 2.3594
17 A 872.8488 3.3643
18 A 915.6349 34.9529
19 A 972.6897 21.0112
20 A 996.4452 4.4874
21 A 1012.4243 6.2840
22 A 1048.7466 1.7656
23 A 1072.8941 22.9193
24 A 1091.5552 2.8422
25 A 1143.1131 20.4315
26 A 1208.9630 38.6856
27 A 1211.6682 9.0014
28 A 1294.3261 1.4560
29 A 1315.5041 15.6773
30 A 1354.1048 7.8188
31 A 1378.3531 0.9166
32 A 1390.9390 13.3228
33 A 1409.4553 5.8774
34 A 1413.0887 15.4104
35 A 1414.8027 3.0957
36 A 1473.0286 0.2179
37 A 1483.9843 0.7856
38 A 1495.5463 4.3051
39 A 1497.8095 12.0256
40 A 1503.2894 4.8148
41 A 1507.4014 4.3882
42 A 1510.8409 10.2492
43 A 1515.6168 3.2094
44 A 3014.6165 3.9307
45 A 3021.0811 26.7414
46 A 3024.8771 46.5442
47 A 3029.7989 24.9355
48 A 3032.9677 17.7760
49 A 3046.6000 1.2288
50 A 3055.2709 14.9499
51 A 3079.9058 31.4808
52 A 3081.7570 43.1587
53 A 3084.3306 40.7282
54 A 3090.4418 44.0514
55 A 3106.1774 31.5523
56 A 3111.4791 18.9977
57 A 3826.5995 14.7364
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980)