WebMO Job Summary

634767: CH3O2N TS7-4 formamide-N-oxide to (aminooxy)formaldehyde, IRC Calculation - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) IRC=(CalcFC) Geom=Connectivity
Stoichiometry CH3NO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -245.101360287 Hartree
Dipole Moment 3.6465 Debye
Server default (4203584)
CPU time 1201.2 sec

Geometry Sequence Energies

Step Energy  
-10 -245.101360287  
-9 -245.098191976  
-8 -245.094991806  
-7 -245.091869754  
-6 -245.088941663  
-5 -245.086320069  
-4 -245.084103800  
-3 -245.082365823  
-2 -245.081149017  
-1 -245.080446680  
1 -245.080423185  
2 -245.080948306  
3 -245.081704498  
4 -245.082595923  
5 -245.083543965  
6 -245.084474591  
7 -245.085336350  
8 -245.086094164  
9 -245.086731600  
10 -245.087245764  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 21.2729926 0.70959065288
b 6.8593789 0.22880425164
c 6.0038948 0.20026837366