WebMO Job Summary

634871: CH3O2N barrierles O-atom + formamide to 7, 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 -244.963632546 Hartree
Dipole Moment 2.8615 Debye
Server default (4203676)
CPU time 3471.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 19.5341180 0.65158803962
b 2.7032147 0.09016953655
c 2.5117024 0.08378137385

Coordinate Scan

Coordinate Energy  
1.323000 -245.075548  
1.407000 -245.072396  
1.491000 -245.065008  
1.575000 -245.055409  
1.659000 -245.066417  
1.743000 -245.056117  
1.827000 -245.045673  
1.911000 -245.035523  
1.995000 -245.025932  
2.079000 -245.017043  
2.163000 -245.008921  
2.247000 -245.001576  
2.331000 -244.994988  
2.415000 -244.989116  
2.499000 -244.98391  
2.583000 -244.979314  
2.667000 -244.975273  
2.751000 -244.971733  
2.835000 -244.968643  
2.919000 -244.965956  
3.003000 -244.963633  
Animation speed  
Loop  

Quote

TRUST EVERYONE, BUT CUT THE CARDS.