WebMO Job Summary

557160: C8H12 R,R-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 -311.985197798 Hartree
Dipole Moment 0.5471 Debye
Server batch (570223)
CPU time 23449.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.5224083 0.08413848423
b 1.7671477 0.05894570236
c 1.2630190 0.04212977900

Coordinate Scan

Coordinate Energy  
1.551000 -312.046842  
1.601000 -312.045903  
1.651000 -312.043405  
1.701000 -312.039751  
1.751000 -312.035249  
1.801000 -312.030142  
1.851000 -312.025211  
1.901000 -312.019299  
1.951000 -312.013212  
2.001000 -312.007034  
2.051000 -312.000828  
2.101000 -311.994643  
2.151000 -311.988516  
2.201000 -311.982479  
2.251000 -311.976554  
2.301000 -311.975404  
2.351000 -311.975525  
2.401000 -311.97716  
2.451000 -311.979527  
2.501000 -311.982274  
2.551000 -311.985198  
Animation speed  
Loop  

Quote

TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG