WebMO Job Summary

316714: C11H16OBr(-1) SN2 TS 2-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 -3078.3863789 Hartree
Dipole Moment 4.7073 Debye
Server class (318123)
CPU time 42046.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3078.38650531  
1 -3078.38764255  
2 -3078.38563344  
3 -3078.38474439  
4 -3078.38512322  
5 -3078.38520134  
6 -3078.38563641  
7 -3078.38579968  
8 -3078.38599606  
9 -3078.38609968  
10 -3078.38614828  
11 -3078.38620616  
12 -3078.38621464  
13 -3078.38629060  
14 -3078.38631534  
15 -3078.38632179  
16 -3078.38633388  
17 -3078.38636202  
18 -3078.38636820  
19 -3078.38637542  
20 -3078.38637665  
21 -3078.38637679  
22 -3078.38637773  
23 -3078.38637822  
24 -3078.38637854  
25 -3078.38637875  
26 -3078.38637885  
27 -3078.38637890  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.1229008 0.03745593893
b 0.2328479 0.00776696991
c 0.2091079 0.00697508875

Partial Charges

Atom Symbol Charge
1 C -0.472258  
2 C 0.861315  
3 C -0.550000  
4 C -0.154065  
5 C -0.554208  
6 C 0.853378  
7 C -0.281933  
8 O -0.634198  
9 C -0.492056  
10 H 0.128708  
11 H 0.131738  
12 H 0.088299  
13 H 0.046722  
14 H 0.044284  
15 H 0.044636  
16 H 0.120628  
17 H 0.109558  
18 H 0.085012  
19 C 0.165433  
20 C -0.395468  
21 H 0.156077  
22 H 0.127403  
23 H 0.128148  
24 C -0.431744  
25 H 0.137872  
26 H 0.132394  
27 H 0.137661  
28 H 0.158027  
29 Br -0.691363  

Quote

FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI