WebMO Job Summary

634847: CH3O2N barrierles O-atom + formamide to 10, 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 -245.07466741 Hartree
Dipole Moment 3.1345 Debye
Server default (4203656)
CPU time 4608 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 19.7755381 0.65964094734
b 7.7031116 0.25694814511
c 6.5365184 0.21803478458

Coordinate Scan

Coordinate Energy  
4.196999 -244.954449  
4.056999 -244.956134  
3.917001 -244.958339  
3.776998 -244.961229  
3.637001 -244.964995  
3.496998 -244.969841  
3.356999 -244.975975  
3.216998 -244.98359  
3.076998 -244.99282  
2.936999 -245.003644  
2.796998 -245.015745  
2.657001 -245.028336  
2.516998 -245.039906  
2.376998 -245.048157  
2.237002 -245.050449  
2.097001 -245.044186  
1.956999 -245.042552  
1.816999 -245.050616  
1.676999 -245.060412  
1.536999 -245.070188  
1.397001 -245.074667  
Animation speed  
Loop  

Quote

THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION.