WebMO Job Summary

1723: JWN C8H11ON TSO #8 IRC, IRC Calculation - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N HF/6-31G(d) IRC=(CalcFC) Geom=Connectivity
Stoichiometry C8H11NO
Symmetry C1
Basis 6-31G(d)
RHF Energy -438.536027881 Hartree
Dipole Moment 2.7351 Debye
Server pauling.cs.moravian.edu (30795)
CPU time 1933.3 sec

Geometry Sequence Energies

Step Energy  
-10 -438.536027881  
-9 -438.533202370  
-8 -438.530141588  
-7 -438.526846897  
-6 -438.523338413  
-5 -438.519671896  
-4 -438.515965302  
-3 -438.512432383  
-2 -438.509401989  
-1 -438.507299455  
0 -438.506528176  
1 -438.507344746  
2 -438.509741570  
3 -438.513478302  
4 -438.518174538  
5 -438.523439971  
6 -438.528940745  
7 -438.534437482  
8 -438.539803756  
9 -438.545024174  
10 -438.550158156  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.3755749 0.04588423969
b 1.1840489 0.03949562000
c 0.7220424 0.02408474199

Partial Charges

Atom Symbol Charge
1 C -0.203771  
2 O -0.599877  
3 C 0.199936  
4 C -0.292540  
5 C -0.116287  
6 C -0.449214  
7 H 0.184396  
8 H 0.188180  
9 H 0.188607  
10 H 0.199639  
11 H 0.207724  
12 H 0.163545  
13 H 0.192779  
14 H 0.190423  
15 C -0.224850  
16 C -0.323476  
17 H 0.215661  
18 H 0.223130  
19 H 0.252446  
20 C 0.288432  
21 N -0.484880