WebMO Job Summary

386033: C6H12 E-3-hexene Ci, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C6H12
Symmetry CI
Basis 6-311+G(2d,p)
RB3LYP Energy -235.928552601 Hartree
ZPE 0.164443 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -235.756088 Hartree
Enthalpy -235.755144 Hartree
Free Energy -235.796293 Hartree
Cv 27.907 cal/mol-K
Entropy 86.606 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (387616)
CPU time 1949 sec

Geometry Sequence Energies

Step Energy (au)  
0 -235.922015789  
1 -235.922820106  
2 -235.924000314  
3 -235.925445490  
4 -235.925855324  
5 -235.926705809  
6 -235.928355998  
7 -235.928516210  
8 -235.928551203  
9 -235.928552601  
10 -235.928552601  
11 -235.928552601  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 13.45121 0.44868406930
b 1.24796 0.04162746482
c 1.21423 0.04050235313

Partial Charges

Atom Symbol Charge
1 C -0.449781  
2 C -0.180582  
3 C 0.028135  
4 C 0.028135  
5 C -0.180582  
6 C -0.449781  
7 H 0.111708  
8 H 0.111887  
9 H 0.118118  
10 H 0.088131  
11 H 0.105836  
12 H 0.066549  
13 H 0.066549  
14 H 0.088131  
15 H 0.105836  
16 H 0.111708  
17 H 0.118118  
18 H 0.111887  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 AU 59.0261 0.1196
2 AU 121.8441 0.8856
3 AG 131.5124 0.0000
4 AU 190.9899 0.2672
5 AG 233.4207 0.0000
6 AU 322.4236 0.9365
7 AG 322.4360 0.0000
8 AG 469.4994 0.0000
9 AU 485.9014 1.6252
10 AG 756.9167 0.0000
11 AU 797.3008 5.0495
12 AG 845.3759 0.0000
13 AU 902.6464 7.3203
14 AG 906.4355 0.0000
15 AU 997.8656 37.4564
16 AG 1003.9556 0.0000
17 AU 1040.7838 6.7311
18 AU 1087.8326 3.1637
19 AG 1089.7360 0.0000
20 AU 1114.2535 2.7769
21 AG 1186.9538 0.0000
22 AU 1268.7309 0.4276
23 AG 1287.3101 0.0000
24 AU 1324.9526 11.7290
25 AG 1335.0372 0.0000
26 AG 1346.4840 0.0000
27 AU 1383.2684 3.9776
28 AG 1409.8913 0.0000
29 AU 1409.9093 3.7493
30 AU 1482.8766 6.7292
31 AG 1484.0519 0.0000
32 AG 1497.5456 0.0000
33 AU 1497.5724 14.6225
34 AG 1505.4033 0.0000
35 AU 1505.8272 11.5202
36 AG 1723.9738 0.0000
37 AU 2997.5132 57.7910
38 AG 2998.0422 0.0000
39 AU 3020.7391 73.8986
40 AG 3021.1899 0.0000
41 AU 3040.9964 16.2589
42 AG 3042.5710 0.0000
43 AU 3080.9256 65.4169
44 AG 3081.2737 0.0000
45 AG 3087.2428 0.0000
46 AU 3087.4192 72.4634
47 AG 3093.1205 0.0000
48 AU 3101.1931 77.5048
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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