WebMO Job Summary

512974: C4H9Cl tert-butyl chloride scan in THF, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY SCRF=(PCM,Solvent=Tetra
Stoichiometry C4H9Cl
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -618.010945329 Hartree
Dipole Moment 13.7933 Debye
Server batch (526013)
CPU time 18822.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.4442798 0.14824521703
b 1.6501982 0.05504468695
c 1.6488953 0.05500122688

Coordinate Scan

Coordinate Energy  
1.888000 -618.062526  
1.916000 -618.062332  
1.944000 -618.06189  
1.972000 -618.06124  
2.000000 -618.060418  
2.028000 -618.059455  
2.056000 -618.058378  
2.084000 -618.057208  
2.112000 -618.055965  
2.140000 -618.054668  
2.168000 -618.053329  
2.196000 -618.05196  
2.224000 -618.050573  
2.252000 -618.049174  
2.280000 -618.047772  
2.308000 -618.046373  
2.336000 -618.044982  
2.364000 -618.043602  
2.392000 -618.042238  
2.420000 -618.040892  
2.448000 -618.039566  
2.476000 -618.038262  
2.504000 -618.03698  
2.532000 -618.035722  
2.560000 -618.034489  
2.588000 -618.033282  
2.616000 -618.032099  
2.644000 -618.030942  
2.672000 -618.02981  
2.700000 -618.028704  
2.728000 -618.027622  
2.756000 -618.026566  
2.784000 -618.025534  
2.812000 -618.024526  
2.840000 -618.023541  
2.868000 -618.022579  
2.896000 -618.021639  
2.924000 -618.020722  
2.952000 -618.019827  
2.980000 -618.018955  
3.008000 -618.018106  
3.036000 -618.017278  
3.064000 -618.016473  
3.092000 -618.015691  
3.120000 -618.01493  
3.148000 -618.014189  
3.176000 -618.013467  
3.204000 -618.012824  
3.232000 -618.012173  
3.260000 -618.011544  
3.288000 -618.010945  
Animation speed  
Loop  

Quote

IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS