WebMO Job Summary

634774: CH3O2N TS7-3 formamide-N-oxide to syn-N-hydroxyformamide, IRC Calculation - Gaussian

Calculated Quantities

Expand all

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 -245.063127914 Hartree
Dipole Moment 6.2291 Debye
Server default (4203591)
CPU time 1039.6 sec

Geometry Sequence Energies

Step Energy  
-10 -245.063127914  
-9 -245.060604848  
-8 -245.057935229  
-7 -245.055188541  
-6 -245.052444656  
-5 -245.049792437  
-4 -245.047330834  
-3 -245.045170880  
-2 -245.043439256  
-1 -245.042281894  
1 -245.042347176  
2 -245.043906756  
3 -245.046669084  
4 -245.050692593  
5 -245.055935862  
6 -245.062244330  
7 -245.069360002  
8 -245.076959403  
9 -245.084710272  
10 -245.092325539  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 21.0992447 0.70379504677
b 5.9334093 0.19791723046
c 4.7807362 0.15946819449