WebMO Job Summary

634799: CH3O2N TS10-9 anti-Criegee intermediate to dioxiran-3-amine, 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 -245.044801147 Hartree
Dipole Moment 7.8241 Debye
Server default (4203609)
CPU time 1002.1 sec

Geometry Sequence Energies

Step Energy  
-10 -245.044801147  
-9 -245.044069962  
-8 -245.043354834  
-7 -245.042671234  
-6 -245.042034001  
-5 -245.041458264  
-4 -245.040958264  
-3 -245.040548087  
-2 -245.040240572  
-1 -245.040048692  
1 -245.040052501  
2 -245.040267274  
3 -245.040636511  
4 -245.041166521  
5 -245.041863326  
6 -245.042731822  
7 -245.043775682  
8 -245.044997227  
9 -245.046397024  
10 -245.047973545  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 43.5580203 1.45293916300
b 4.8443029 0.16158855137
c 4.5164170 0.15065145501