WebMO Job Summary

147300: C6H13 3-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 -236.418986065 Hartree
ZPE 0.174988 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -236.235201 Hartree
Enthalpy -236.234257 Hartree
Free Energy -236.278450 Hartree
Cv 29.836 cal/mol-K
Entropy 93.012 cal/mol-K
Dipole Moment 0.1833 Debye
Server class (148194)
CPU time 772.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -236.400810333  
1 -236.414345132  
2 -236.418276576  
3 -236.418847596  
4 -236.418964985  
5 -236.418984276  
6 -236.418985967  
7 -236.418986065  
8 -236.418986065  
9 -236.418986065  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 14.37166 0.47938697644
b 1.14424 0.03816773803
c 1.10559 0.03687851280

Partial Charges

Atom Symbol Charge
1 C -0.442968  
2 C -0.249714  
3 C -0.274716  
4 C -0.093725  
5 C -0.277441  
6 C -0.442817  
7 H 0.140309  
8 H 0.147637  
9 H 0.142685  
10 H 0.137877  
11 H 0.136433  
12 H 0.116854  
13 H 0.134052  
14 H 0.132468  
15 H 0.136885  
16 H 0.131501  
17 H 0.142124  
18 H 0.141486  
19 H 0.141070  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 42.40 (44.1715) 0.0030
2 A 46.76 (48.7069) 0.0437
3 A 104.20 (108.5377) 0.0185
4 A 152.76 (159.1242) 0.1882
5 A 231.55 (241.1998) 0.0804
6 A 236.53 (246.3824) 0.1101
7 A 283.15 (294.9504) 0.2774
8 A 357.66 (372.5634) 0.1576
9 A 406.80 (423.7498) 15.2713
10 A 446.99 (465.6100) 0.2342
11 A 711.71 (741.3602) 1.6242
12 A 748.30 (779.4810) 2.5888
13 A 832.72 (867.4191) 1.0771
14 A 865.19 (901.2422) 1.9769
15 A 880.89 (917.5975) 0.5433
16 A 985.00 (1026.0373) 0.1800
17 A 1006.44 (1048.3718) 1.7057
18 A 1018.00 (1060.4146) 0.0706
19 A 1038.10 (1081.3568) 3.0232
20 A 1068.40 (1112.9213) 0.2039
21 A 1101.52 (1147.4210) 0.4916
22 A 1132.96 (1180.1618) 0.2198
23 A 1211.62 (1262.1088) 0.0519
24 A 1227.29 (1278.4307) 12.8078
25 A 1237.02 (1288.5661) 1.8737
26 A 1280.95 (1334.3266) 0.2367
27 A 1300.21 (1354.3813) 0.3283
28 A 1350.66 (1406.9422) 2.2303
29 A 1379.13 (1436.5931) 0.4321
30 A 1381.96 (1439.5448) 2.1684
31 A 1386.86 (1444.6444) 0.0652
32 A 1436.30 (1496.1472) 0.0019
33 A 1446.83 (1507.1182) 1.2169
34 A 1461.03 (1521.9025) 0.6059
35 A 1466.77 (1527.8865) 5.5021
36 A 1468.00 (1529.1624) 5.7390
37 A 1473.86 (1535.2701) 2.9171
38 A 1477.04 (1538.5871) 2.8229
39 A 2799.24 (2915.8773) 26.1404
40 A 2810.35 (2927.4446) 61.3717
41 A 2885.81 (3006.0510) 7.8165
42 A 2895.96 (3016.6272) 36.7381
43 A 2910.54 (3031.8101) 32.2334
44 A 2918.99 (3040.6134) 38.2374
45 A 2924.19 (3046.0298) 31.3284
46 A 2942.26 (3064.8511) 19.9613
47 A 2981.02 (3105.2243) 58.2687
48 A 2985.90 (3110.3165) 43.8547
49 A 2986.57 (3111.0132) 39.8102
50 A 2992.63 (3117.3214) 36.3054
51 A 3021.22 (3147.1079) 31.7673
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.