WebMO Job Summary

147305: C6H13 1-hexyl radical alt, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C6H13(2)
Symmetry C1
Basis 6-31G(d)
UB3LYP Energy -236.412720574 Hartree
ZPE 0.174694 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -236.229230 Hartree
Enthalpy -236.228286 Hartree
Free Energy -236.271711 Hartree
Cv 30.158 cal/mol-K
Entropy 91.396 cal/mol-K
Dipole Moment 0.2345 Debye
Server class (148199)
CPU time 858.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -236.411951487  
1 -236.412556409  
2 -236.412696353  
3 -236.412701387  
4 -236.412704257  
5 -236.412709532  
6 -236.412716306  
7 -236.412720358  
8 -236.412720569  
9 -236.412720574  
10 -236.412720574  
11 -236.412720574  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 15.28776 0.50994478320
b 1.16262 0.03878082884
c 1.11969 0.03734883818

Partial Charges

Atom Symbol Charge
1 C -0.441342  
2 C -0.247001  
3 C -0.247448  
4 C -0.252952  
5 C -0.260986  
6 C -0.309478  
7 H 0.138930  
8 H 0.138657  
9 H 0.141282  
10 H 0.138698  
11 H 0.134889  
12 H 0.128946  
13 H 0.126328  
14 H 0.126894  
15 H 0.130717  
16 H 0.130091  
17 H 0.141555  
18 H 0.141168  
19 H 0.141051  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 72.52 (75.5421) 0.0901
2 A 93.21 (97.0913) 0.0888
3 A 118.65 (123.5909) 0.1159
4 A 128.09 (133.4298) 0.0416
5 A 147.50 (153.6410) 0.0277
6 A 239.57 (249.5541) 0.0011
7 A 287.85 (299.8418) 0.5281
8 A 353.18 (367.8968) 0.0744
9 A 425.61 (443.3445) 27.5603
10 A 464.19 (483.5362) 15.9853
11 A 704.65 (734.0147) 2.7426
12 A 722.87 (752.9859) 1.4663
13 A 795.92 (829.0786) 0.6110
14 A 861.29 (897.1812) 0.8346
15 A 872.34 (908.6922) 0.8586
16 A 937.06 (976.1031) 0.8987
17 A 989.91 (1031.1597) 0.0896
18 A 1010.87 (1052.9882) 1.0604
19 A 1029.90 (1072.8098) 0.3114
20 A 1048.35 (1092.0324) 0.6783
21 A 1075.46 (1120.2662) 0.6531
22 A 1127.61 (1174.5916) 0.9509
23 A 1189.91 (1239.4872) 0.0839
24 A 1229.64 (1280.8766) 3.6745
25 A 1249.98 (1302.0634) 0.8243
26 A 1286.43 (1340.0316) 0.4053
27 A 1292.14 (1345.9774) 0.3209
28 A 1301.44 (1355.6668) 0.5634
29 A 1349.31 (1405.5305) 1.8982
30 A 1367.04 (1423.9977) 0.5756
31 A 1383.62 (1441.2663) 1.2381
32 A 1427.94 (1487.4411) 0.9022
33 A 1438.69 (1498.6375) 0.9316
34 A 1454.58 (1515.1834) 0.0392
35 A 1458.68 (1519.4600) 0.5007
36 A 1468.74 (1529.9411) 5.8025
37 A 1470.56 (1531.8329) 0.4226
38 A 1480.74 (1542.4355) 3.3632
39 A 2810.21 (2927.3025) 32.9694
40 A 2890.89 (3011.3438) 7.6045
41 A 2898.52 (3019.2947) 1.1511
42 A 2904.83 (3025.8638) 12.7711
43 A 2909.98 (3031.2278) 85.1122
44 A 2913.63 (3035.0262) 4.8849
45 A 2919.25 (3040.8887) 41.2705
46 A 2933.04 (3055.2501) 0.1115
47 A 2950.04 (3072.9538) 89.1799
48 A 2981.29 (3105.5071) 69.0193
49 A 2985.92 (3110.3303) 44.0877
50 A 3033.78 (3160.1919) 20.8584
51 A 3127.24 (3257.5445) 20.8016
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP