WebMO Job Summary

316713: C11H16OBr(-1) SN2 TS 1-bromopropane and 2,6-dimethylphenoxide, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC)
Method B3LYP
Stoichiometry C11H16BrO(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3078.38705925 Hartree
Dipole Moment 3.1700 Debye
Server class (318122)
CPU time 63918.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3078.38681498  
1 -3078.38739869  
2 -3078.38754298  
3 -3078.38726555  
4 -3078.38858039  
5 -3078.38926884  
6 -3078.38737806  
7 -3078.38654926  
8 -3078.38671090  
9 -3078.38693342  
10 -3078.38697027  
11 -3078.38698939  
12 -3078.38700530  
13 -3078.38701432  
14 -3078.38702245  
15 -3078.38702617  
16 -3078.38702856  
17 -3078.38703077  
18 -3078.38703316  
19 -3078.38703534  
20 -3078.38703736  
21 -3078.38703917  
22 -3078.38704083  
23 -3078.38704227  
24 -3078.38704347  
25 -3078.38704441  
26 -3078.38704500  
27 -3078.38704541  
28 -3078.38704580  
29 -3078.38704637  
30 -3078.38704715  
31 -3078.38704812  
32 -3078.38704928  
33 -3078.38705048  
34 -3078.38705178  
35 -3078.38705304  
36 -3078.38705407  
37 -3078.38705490  
38 -3078.38705554  
39 -3078.38705606  
40 -3078.38705646  
41 -3078.38705680  
42 -3078.38705708  
43 -3078.38705737  
44 -3078.38705779  
45 -3078.38705884  
46 -3078.38705916  
47 -3078.38705921  
48 -3078.38705925  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.8389232 0.02798346581
b 0.2444580 0.00815424116
c 0.2313121 0.00771574113

Partial Charges

Atom Symbol Charge
1 C -0.481049  
2 C 1.094037  
3 C -0.687145  
4 C -0.084060  
5 C -0.658314  
6 C 1.042176  
7 C -0.524085  
8 O -0.633740  
9 C -0.471278  
10 H 0.110529  
11 H 0.123791  
12 H 0.086241  
13 H 0.044599  
14 H 0.043007  
15 H 0.044799  
16 H 0.122812  
17 H 0.111711  
18 H 0.085637  
19 C -0.149714  
20 C -0.002353  
21 C -0.486271  
22 H 0.084734  
23 H 0.139637  
24 H 0.116790  
25 H 0.128782  
26 H 0.105586  
27 H 0.161652  
28 H 0.165405  
29 Br -0.633917  

Quote

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