WebMO Job Summary

634806: CH3O2N barrierles O-atom + formamide to 9, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry CH3NO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -245.009195793 Hartree
Dipole Moment 4.7401 Debye
Server default (4203616)
CPU time 2570.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.7945093 0.36006607278
b 10.4691015 0.34921163694
c 6.1097274 0.20379856921

Coordinate Scan

Coordinate Energy  
1.514000 -245.074741  
1.552999 -245.074141  
1.592000 -245.072507  
1.631000 -245.070031  
1.670000 -245.066871  
1.708999 -245.063167  
1.747999 -245.059038  
1.786999 -245.054591  
1.825999 -245.049929  
1.865000 -245.04516  
1.904000 -245.040398  
1.943000 -245.035775  
1.982000 -245.03142  
2.021000 -245.027432  
2.060000 -245.023869  
2.099000 -245.020753  
2.137999 -245.018063  
2.176999 -245.015625  
2.216000 -245.01337  
2.255000 -245.011249  
2.294000 -245.009196  
Animation speed  
Loop  

Quote

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