WebMO Job Summary

557159: C8H12 cis 5,6-dimethyl-1,3-cyclohexadiene opening, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry C8H12
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -311.995119021 Hartree
Dipole Moment 0.6992 Debye
Server batch (570222)
CPU time 21694 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.1294874 0.07103205378
b 1.9823941 0.06612554943
c 1.0844933 0.03617480264

Coordinate Scan

Coordinate Energy  
1.553000 -312.045716  
1.603000 -312.044772  
1.653000 -312.042253  
1.703000 -312.038559  
1.753000 -312.034008  
1.803000 -312.028853  
1.853000 -312.023292  
1.903000 -312.017485  
1.953000 -312.011563  
2.003000 -312.005636  
2.053000 -311.999811  
2.103000 -311.994229  
2.153000 -311.989149  
2.203000 -311.985045  
2.253000 -311.983  
2.303000 -311.983359  
2.353000 -311.984957  
2.403000 -311.987189  
2.453000 -311.989744  
2.503000 -311.992428  
2.553000 -311.995119  
Animation speed  
Loop  

Quote

SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON