WebMO Job Summary

147299: C6H13 2-hexyl radical, 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 -236.419234474 Hartree
ZPE 0.174775 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -236.235559 Hartree
Enthalpy -236.234614 Hartree
Free Energy -236.278728 Hartree
Cv 29.935 cal/mol-K
Entropy 92.844 cal/mol-K
Dipole Moment 0.2064 Debye
Server class (148193)
CPU time 858.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -236.401189244  
1 -236.414541057  
2 -236.418540475  
3 -236.419091872  
4 -236.419211824  
5 -236.419232199  
6 -236.419234152  
7 -236.419234359  
8 -236.419234443  
9 -236.419234474  
10 -236.419234474  
11 -236.419234474  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 15.75247 0.52544584027
b 1.13370 0.03781616147
c 1.09797 0.03662433696

Partial Charges

Atom Symbol Charge
1 C -0.441457  
2 C -0.248262  
3 C -0.249285  
4 C -0.272201  
5 C -0.094910  
6 C -0.474177  
7 H 0.150180  
8 H 0.148037  
9 H 0.148480  
10 H 0.122121  
11 H 0.132442  
12 H 0.134014  
13 H 0.127797  
14 H 0.133399  
15 H 0.130160  
16 H 0.129743  
17 H 0.141254  
18 H 0.141627  
19 H 0.141036  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 45.36 (47.2524) 0.0467
2 A 87.97 (91.6311) 0.0285
3 A 108.71 (113.2344) 0.0390
4 A 118.16 (123.0850) 0.0034
5 A 142.58 (148.5169) 0.1686
6 A 239.32 (249.2923) 0.0165
7 A 290.16 (302.2547) 0.5228
8 A 349.02 (363.5603) 1.1697
9 A 398.82 (415.4352) 17.0293
10 A 446.46 (465.0662) 0.1906
11 A 708.52 (738.0377) 2.6862
12 A 758.57 (790.1731) 1.0378
13 A 864.32 (900.3310) 2.2666
14 A 879.68 (916.3374) 0.8601
15 A 891.44 (928.5828) 0.6714
16 A 959.89 (999.8906) 1.0053
17 A 985.26 (1026.3148) 0.0645
18 A 1024.51 (1067.1961) 0.5472
19 A 1033.51 (1076.5680) 1.5638
20 A 1072.72 (1117.4116) 0.6001
21 A 1101.11 (1146.9908) 0.7240
22 A 1134.13 (1181.3806) 0.6560
23 A 1198.53 (1248.4731) 0.0772
24 A 1231.21 (1282.5079) 8.9612
25 A 1266.92 (1319.7053) 0.2918
26 A 1289.71 (1343.4454) 0.2119
27 A 1300.54 (1354.7289) 0.4656
28 A 1355.59 (1412.0691) 3.2472
29 A 1373.71 (1430.9502) 0.5384
30 A 1382.35 (1439.9511) 0.7537
31 A 1384.77 (1442.4738) 2.9130
32 A 1439.17 (1499.1394) 0.1844
33 A 1445.05 (1505.2611) 5.6948
34 A 1455.96 (1516.6289) 0.3719
35 A 1456.52 (1517.2039) 3.2378
36 A 1466.39 (1527.4942) 0.2930
37 A 1468.75 (1529.9441) 5.7385
38 A 1479.46 (1541.1036) 3.2148
39 A 2799.46 (2916.1016) 36.6134
40 A 2837.48 (2955.7071) 47.5712
41 A 2883.84 (3003.9983) 14.5226
42 A 2897.40 (3018.1275) 2.2926
43 A 2905.61 (3026.6750) 64.0403
44 A 2919.33 (3040.9738) 38.3006
45 A 2921.84 (3043.5810) 7.7540
46 A 2922.35 (3044.1190) 26.7329
47 A 2945.05 (3067.7577) 55.6467
48 A 2976.97 (3101.0135) 26.7309
49 A 2981.42 (3105.6507) 65.4580
50 A 2985.81 (3110.2198) 43.5106
51 A 3037.15 (3163.6967) 31.3264
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492