WebMO Job Summary

512977: C4H9Cl tert-butyl chloride scan in cyclohexane, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY SCRF=(PCM,Solvent=Cyclo
Stoichiometry C4H9Cl
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -617.994325966 Hartree
Dipole Moment 11.5670 Debye
Server batch (526016)
CPU time 17233 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.4171672 0.14734083804
b 1.6395619 0.05468989817
c 1.6387593 0.05466312632

Coordinate Scan

Coordinate Energy  
1.888000 -618.06093  
1.916000 -618.06061  
1.944000 -618.060032  
1.972000 -618.059235  
2.000000 -618.058257  
2.028000 -618.057128  
2.056000 -618.055873  
2.084000 -618.054515  
2.112000 -618.053075  
2.140000 -618.051568  
2.168000 -618.05001  
2.196000 -618.048412  
2.224000 -618.046785  
2.252000 -618.045138  
2.280000 -618.043478  
2.308000 -618.041811  
2.336000 -618.040144  
2.364000 -618.038481  
2.392000 -618.036825  
2.420000 -618.03518  
2.448000 -618.033548  
2.476000 -618.03193  
2.504000 -618.030329  
2.532000 -618.028747  
2.560000 -618.027183  
2.588000 -618.02564  
2.616000 -618.024118  
2.644000 -618.022617  
2.672000 -618.021138  
2.700000 -618.01968  
2.728000 -618.018245  
2.756000 -618.016832  
2.784000 -618.015442  
2.812000 -618.014074  
2.840000 -618.012727  
2.868000 -618.011402  
2.896000 -618.010099  
2.924000 -618.008818  
2.952000 -618.00756  
2.980000 -618.006325  
3.008000 -618.005112  
3.036000 -618.003923  
3.064000 -618.002757  
3.092000 -618.001615  
3.120000 -618.000494  
3.148000 -617.999395  
3.176000 -617.998339  
3.204000 -617.997299  
3.232000 -617.996284  
3.260000 -617.995292  
3.288000 -617.994326  
Animation speed  
Loop  

Quote

Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir