WebMO Job Summary

241367: C6H14 n-hexane c2h, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C6H14
Symmetry C2H
Basis 6-311+G(2d,p)
RB3LYP Energy -237.159412016 Hartree
ZPE 0.188013 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -236.962940 Hartree
Enthalpy -236.961996 Hartree
Free Energy -237.003426 Hartree
Cv 29.439 cal/mol-K
Entropy 87.196 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (242270)
CPU time 811 sec

Geometry Sequence Energies

Step Energy (au)  
0 -237.159412016  
1 -237.159412016  
2 -237.159412016  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 14.67058 0.48935787437
b 1.12916 0.03766472337
c 1.09062 0.03637916735

Partial Charges

Atom Symbol Charge
1 C -0.543164  
2 C -0.071163  
3 C -0.120157  
4 C -0.120157  
5 C -0.071163  
6 C -0.543164  
7 H 0.113724  
8 H 0.112569  
9 H 0.112569  
10 H 0.097710  
11 H 0.097710  
12 H 0.100101  
13 H 0.100101  
14 H 0.100101  
15 H 0.100101  
16 H 0.097710  
17 H 0.097710  
18 H 0.113724  
19 H 0.112569  
20 H 0.112569  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 AU 72.4928 0.0161
2 AU 98.3202 0.0013
3 BU 130.2936 0.0028
4 BG 147.5313 0.0000
5 BG 237.0207 0.0000
6 AU 248.2092 0.0003
7 AG 296.3544 0.0000
8 AG 365.1604 0.0000
9 BU 465.7982 0.0758
10 AU 733.0295 3.9047
11 BG 748.2303 0.0000
12 AU 809.7624 1.0468
13 BU 886.4524 2.6561
14 AG 907.3676 0.0000
15 BG 910.4303 0.0000
16 AG 1006.0582 0.0000
17 AU 1016.5396 0.3209
18 BU 1047.1593 0.0869
19 AG 1062.7262 0.0000
20 BU 1075.6595 4.3183
21 AG 1158.6979 0.0000
22 BG 1208.3373 0.0000
23 AU 1254.4495 0.0118
24 BU 1277.1037 2.2442
25 BG 1310.1071 0.0000
26 BG 1332.5116 0.0000
27 AU 1337.4835 0.8194
28 AG 1344.4338 0.0000
29 BU 1389.9188 2.2268
30 AG 1398.6041 0.0000
31 BU 1413.3266 4.9558
32 AG 1416.1362 0.0000
33 AG 1486.1108 0.0000
34 BU 1486.7357 0.5523
35 AG 1493.0100 0.0000
36 AU 1499.6856 15.6294
37 BU 1499.7392 2.5225
38 BG 1499.8961 0.0000
39 AG 1508.4500 0.0000
40 BU 1515.0069 11.7699
41 AG 2988.9800 0.0000
42 BU 2992.4067 5.9406
43 AG 3003.6671 0.0000
44 BG 3004.1736 0.0000
45 BU 3008.2949 100.5851
46 AU 3015.1836 0.0777
47 BU 3017.2629 97.9040
48 AG 3017.4056 0.0000
49 BG 3031.5942 0.0000
50 AU 3045.1477 68.6553
51 BG 3075.0335 0.0000
52 AU 3075.8514 135.4448
53 AG 3079.5010 0.0000
54 BU 3079.5241 86.9963
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON