WebMO Job Summary

512969: C4H9Cl tert-butyl chloride scan in H2O, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY SCRF=(PCM,Solvent=Water
Stoichiometry C4H9Cl
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -618.018869581 Hartree
Dipole Moment 14.6856 Debye
Server batch (526008)
CPU time 16134.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.4518278 0.14849699121
b 1.6494101 0.05501839876
c 1.6490856 0.05500757461

Coordinate Scan

Coordinate Energy  
1.888000 -618.063261  
1.916000 -618.063125  
1.944000 -618.062748  
1.972000 -618.062166  
2.000000 -618.061418  
2.028000 -618.060535  
2.056000 -618.059541  
2.084000 -618.058461  
2.112000 -618.057314  
2.140000 -618.056117  
2.168000 -618.054884  
2.196000 -618.053628  
2.224000 -618.052357  
2.252000 -618.051081  
2.280000 -618.049806  
2.308000 -618.048538  
2.336000 -618.047282  
2.364000 -618.046043  
2.392000 -618.044823  
2.420000 -618.043624  
2.448000 -618.042449  
2.476000 -618.041299  
2.504000 -618.040175  
2.532000 -618.039077  
2.560000 -618.038007  
2.588000 -618.036964  
2.616000 -618.035948  
2.644000 -618.034959  
2.672000 -618.033998  
2.700000 -618.033063  
2.728000 -618.032155  
2.756000 -618.031274  
2.784000 -618.030419  
2.812000 -618.029588  
2.840000 -618.028781  
2.868000 -618.027995  
2.896000 -618.027232  
2.924000 -618.02649  
2.952000 -618.02577  
2.980000 -618.025072  
3.008000 -618.024397  
3.036000 -618.023744  
3.064000 -618.023113  
3.092000 -618.022504  
3.120000 -618.021915  
3.148000 -618.021345  
3.176000 -618.020792  
3.204000 -618.020271  
3.232000 -618.019779  
3.260000 -618.019311  
3.288000 -618.01887  
Animation speed  
Loop  

Quote

There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5