WebMO Job Summary

113988: C6H14 syn hexane, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H14
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -237.076431638 Hartree
ZPE 0.190391 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -236.878497 Hartree
Enthalpy -236.877553 Hartree
Free Energy -236.916822 Hartree
Cv 27.062 cal/mol-K
Entropy 82.648 cal/mol-K
Dipole Moment 0.0347 Debye
Server batch (116091)
CPU time 161.5 sec

Geometry Sequence Energies

Step Energy  
0 -237.059674215  
1 -237.073353017  
2 -237.075321205  
3 -237.076340410  
4 -237.076429743  
5 -237.076431638  
6 -237.076431638  
7 -237.076431638  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.50977 0.31721178256
b 1.34434 0.04484235557
c 1.23138 0.04107441555

Partial Charges

Atom Symbol Charge
1 C -0.258006  
2 C -0.258006  
3 C -0.245898  
4 C -0.443223  
5 H 0.140461  
6 H 0.140587  
7 H 0.140587  
8 H 0.133125  
9 H 0.133125  
10 H 0.129621  
11 H 0.129621  
12 C -0.245898  
13 C -0.443223  
14 H 0.140461  
15 H 0.140587  
16 H 0.140587  
17 H 0.133125  
18 H 0.133125  
19 H 0.129621  
20 H 0.129621  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 -176.0890 0.0000
2 B1 98.0892 0.0004
3 A2 137.1463 0.0000
4 A1 160.8007 0.0181
5 A2 252.3255 0.0000
6 B1 258.7216 0.0006
7 B2 310.1458 0.3138
8 A1 328.4612 0.0614
9 B2 550.2931 0.2746
10 B1 731.8501 4.6347
11 A2 742.0843 0.0000
12 A1 837.2435 0.6605
13 B1 845.7851 1.1118
14 A2 895.1811 0.0000
15 B2 919.8633 1.0462
16 A1 1013.3766 1.7204
17 B2 1039.3601 0.2021
18 B1 1063.8138 0.4541
19 A1 1084.1450 1.9872
20 A1 1107.2070 0.0054
21 B2 1154.6294 1.7453
22 A2 1201.4102 0.0000
23 B1 1293.2873 0.3012
24 A2 1301.4600 0.0000
25 B2 1334.1183 6.9684
26 A1 1335.4649 0.0558
27 A2 1339.3753 0.0000
28 B1 1368.6206 0.0931
29 A1 1409.6409 1.3460
30 B2 1417.2746 1.3953
31 B2 1443.0187 1.4626
32 A1 1443.2827 0.3848
33 B2 1510.2575 1.1385
34 B2 1522.0658 1.2331
35 A1 1526.7910 1.5578
36 B1 1531.7461 11.7142
37 A2 1531.7734 0.0000
38 A1 1536.4797 0.8677
39 B2 1540.9028 0.0262
40 A1 1549.1381 3.1444
41 B2 3019.1266 11.8789
42 B2 3034.7496 34.5821
43 A1 3035.3962 18.1278
44 A2 3039.5450 0.0000
45 B2 3040.3103 81.8021
46 A1 3040.9222 0.0139
47 A1 3047.1056 73.1009
48 B1 3061.4031 5.8350
49 A2 3068.2879 0.0000
50 B1 3083.5777 29.7976
51 A2 3105.4765 0.0000
52 B1 3108.9700 163.8097
53 B2 3110.0498 2.4094
54 A1 3110.5809 85.7057
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL