WebMO Job Summary

241363: C6H14 n-hexane eclipsed conformer 2, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC)
Method B3LYP
Stoichiometry C6H14
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -237.153260365 Hartree
Dipole Moment 0.0681 Debye
Server class (242266)
CPU time 6293 sec

Geometry Sequence Energies

Step Energy (au)  
0 -237.134355958  
1 -237.147460365  
2 -237.149831522  
3 -237.150597954  
4 -237.152800182  
5 -237.155406959  
6 -237.156405788  
7 -237.156309207  
8 -237.156292318  
9 -237.156046667  
10 -237.155857418  
11 -237.155207195  
12 -237.155578342  
13 -237.154786743  
14 -237.154121147  
15 -237.153702639  
16 -237.153080026  
17 -237.153223497  
18 -237.153254216  
19 -237.153257281  
20 -237.153258349  
21 -237.153259058  
22 -237.153259874  
23 -237.153260140  
24 -237.153260238  
25 -237.153260328  
26 -237.153260303  
27 -237.153260328  
28 -237.153260356  
29 -237.153260365  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.6848306 0.22298194706
b 1.5450283 0.05153659669
c 1.3792759 0.04600769176

Partial Charges

Atom Symbol Charge
1 C -0.153157  
2 C -0.135304  
3 C -0.084496  
4 C -0.462317  
5 H 0.110253  
6 H 0.113433  
7 H 0.114615  
8 H 0.089697  
9 H 0.088468  
10 H 0.091139  
11 H 0.095459  
12 C -0.062047  
13 C -0.528247  
14 H 0.113058  
15 H 0.112786  
16 H 0.112736  
17 H 0.096945  
18 H 0.093121  
19 H 0.098450  
20 H 0.095408  

Quote

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