WebMO Job Summary

1713: JWN C8H11ON TSO #8, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N HF/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity
Stoichiometry C8H11NO
Symmetry C1
Basis 6-31G(d)
RHF Energy -438.506528176 Hartree
Dipole Moment 4.0135 Debye
Server pauling.cs.moravian.edu (24070)
CPU time 5076.9 sec

Geometry Sequence Energies

Step Energy  
0 -438.469525891  
1 -438.471075979  
2 -438.479756556  
3 -438.488127403  
4 -438.491811696  
5 -438.495386835  
6 -438.499533785  
7 -438.502142050  
8 -438.501012766  
9 -438.498886828  
10 -438.495986396  
11 -438.495922134  
12 -438.499239301  
13 -438.497963329  
14 -438.496271991  
15 -438.493817538  
16 -438.493137479  
17 -438.493897865  
18 -438.495432765  
19 -438.497159902  
20 -438.499058676  
21 -438.500974997  
22 -438.502741298  
23 -438.504183338  
24 -438.505250368  
25 -438.505971933  
26 -438.506362884  
27 -438.506465527  
28 -438.506339427  
29 -438.506367031  
30 -438.506517950  
31 -438.506519547  
32 -438.506358399  
33 -438.506505884  
34 -438.506384606  
35 -438.506291121  
36 -438.506232941  
37 -438.506441854  
38 -438.506428367  
39 -438.506516958  
40 -438.506496263  
41 -438.506512049  
42 -438.506444834  
43 -438.506526492  
44 -438.506527486  
45 -438.506528071  
46 -438.506422285  
47 -438.506526241  
48 -438.506527352  
49 -438.506528107  
50 -438.506528137  
51 -438.506462823  
52 -438.506520887  
53 -438.506481492  
54 -438.506527646  
55 -438.506528106  
56 -438.506528149  
57 -438.506528176  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.4638036 0.04882723234
b 1.2256270 0.04088251613
c 0.7440910 0.02482020412

Partial Charges

Atom Symbol Charge
1 C -0.212470  
2 O -0.583112  
3 C 0.242306  
4 C -0.281941  
5 C -0.085726  
6 C -0.463368  
7 H 0.190901  
8 H 0.205983  
9 H 0.200672  
10 H 0.211347  
11 H 0.232433  
12 H 0.169512  
13 H 0.213146  
14 H 0.195936  
15 C -0.338649  
16 C -0.331783  
17 H 0.203539  
18 H 0.222591  
19 H 0.229885  
20 C 0.296994  
21 N -0.518198  

Quote

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