WebMO Job Summary

236699: C6H14 2,2-dimethylbutane, 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 C6H14
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -237.157390513 Hartree
ZPE 0.187011 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -236.962109 Hartree
Enthalpy -236.961164 Hartree
Free Energy -237.001659 Hartree
Cv 30.961 cal/mol-K
Entropy 85.228 cal/mol-K
Dipole Moment 0.0585 Debye
Server class (237624)
CPU time 1350.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -237.153550834  
1 -237.157351596  
2 -237.157385596  
3 -237.157390223  
4 -237.157390513  
5 -237.157390513  
6 -237.157390513  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.27879 0.14272507149
b 2.47883 0.08268486861
c 2.47000 0.08239033151

Partial Charges

Atom Symbol Charge
1 C -0.506979  
2 C 0.453844  
3 C -0.133148  
4 C -0.478446  
5 H 0.117077  
6 H 0.113668  
7 H 0.113668  
8 H 0.094629  
9 H 0.094629  
10 C -0.451149  
11 H 0.113506  
12 H 0.114437  
13 H 0.114323  
14 C -0.451149  
15 H 0.113506  
16 H 0.114323  
17 H 0.114437  
18 H 0.115775  
19 H 0.116523  
20 H 0.116523  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 89.0403 0.0018
2 A" 206.2404 0.0072
3 A" 244.9422 0.0017
4 A' 254.4922 0.0252
5 A' 266.5622 0.0345
6 A" 279.3460 0.0001
7 A" 333.8673 0.0058
8 A' 354.9129 0.0113
9 A' 406.9407 0.0586
10 A" 418.1537 0.0429
11 A' 484.4370 0.2374
12 A' 705.3822 0.2150
13 A" 786.2792 2.0059
14 A' 866.6003 0.1488
15 A' 929.7599 0.6126
16 A" 929.8473 0.0146
17 A" 961.6332 0.0142
18 A" 1000.7967 0.5960
19 A' 1012.6525 2.1800
20 A' 1021.0080 2.2112
21 A' 1094.3099 1.7941
22 A" 1104.3542 0.1761
23 A' 1234.5439 6.9774
24 A" 1244.9773 2.0895
25 A' 1269.4304 3.2591
26 A" 1335.6995 0.7423
27 A' 1371.5211 0.0009
28 A' 1399.3764 6.6012
29 A" 1400.2802 8.9517
30 A' 1413.8314 7.3492
31 A' 1431.5065 4.3388
32 A' 1481.6281 0.0528
33 A" 1482.3716 0.1414
34 A" 1487.6933 0.2629
35 A' 1491.0865 0.0971
36 A" 1503.0317 13.0495
37 A' 1508.4986 6.0425
38 A' 1511.2193 7.6691
39 A" 1513.0102 0.0513
40 A' 1519.9902 15.4094
41 A' 2999.1491 30.0419
42 A' 3011.2493 36.2737
43 A" 3014.1759 41.4810
44 A' 3021.8446 18.1711
45 A" 3026.7715 17.5340
46 A' 3029.3097 19.1769
47 A" 3070.2949 0.0881
48 A' 3070.8177 1.3109
49 A" 3073.9860 30.5921
50 A' 3077.5424 41.2142
51 A' 3080.3578 87.1279
52 A" 3080.5995 38.1834
53 A' 3088.3065 62.4483
54 A" 3092.7646 32.6910
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS'