WebMO Job Summary

634772: CH3O2N TS7-5 formamide-N-oxide to anti-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 -245.071309342 Hartree
Dipole Moment 3.3785 Debye
Server default (4203589)
CPU time 1054.6 sec

Geometry Sequence Energies

Step Energy  
-10 -245.071309342  
-9 -245.068576699  
-8 -245.065702452  
-7 -245.062757136  
-6 -245.059822673  
-5 -245.056991084  
-4 -245.054365899  
-3 -245.052064361  
-2 -245.050220827  
-1 -245.048990004  
1 -245.049047822  
2 -245.050668490  
3 -245.053511661  
4 -245.057598639  
5 -245.062842364  
6 -245.069044743  
7 -245.075921107  
8 -245.083151007  
9 -245.090435051  
10 -245.097536148  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 40.1374324 1.33884063221
b 4.4511118 0.14847310802
c 4.1986542 0.14005202893