WebMO Job Summary

634781: CH3O2N TS1-1 carboxylic acid isomerization, 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 CS
Basis 6-311+G(2d,p)
RB3LYP Energy -245.214817568 Hartree
Dipole Moment 3.0447 Debye
Server default (4203598)
CPU time 975.7 sec

Geometry Sequence Energies

Step Energy  
-10 -245.214817568  
-9 -245.211351905  
-8 -245.207383363  
-7 -245.202908616  
-6 -245.198002290  
-5 -245.192881620  
-4 -245.187904275  
-3 -245.183488712  
-2 -245.180025394  
-1 -245.177819674  
1 -245.177819674  
2 -245.180025396  
3 -245.183488719  
4 -245.187904291  
5 -245.192881648  
6 -245.198002330  
7 -245.202908665  
8 -245.207383417  
9 -245.211351959  
10 -245.214817618  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 13.4765165 0.44952820327
b 9.8675999 0.32914770324
c 5.6965477 0.19001637793