WebMO Job Summary

128783: C14H11O3N exo transition state (B3LYP/6-31G(d)), Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity
Method B3LYP
Stoichiometry C14H11NO3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -820.469763137 Hartree
Dipole Moment 4.0279 Debye
Server class (129570)
CPU time 4194 sec

Geometry Sequence Energies

Step Energy (au)  
0 -820.469182533  
1 -820.469701190  
2 -820.468067692  
3 -820.467483595  
4 -820.467722228  
5 -820.468460871  
6 -820.468012499  
7 -820.469074877  
8 -820.469706956  
9 -820.469752164  
10 -820.469759499  
11 -820.469755976  
12 -820.469762224  
13 -820.469762091  
14 -820.469762689  
15 -820.469762860  
16 -820.469763040  
17 -820.469763137  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.0192439 0.03399831693
b 0.2883429 0.00961808385
c 0.2628398 0.00876739201

Partial Charges

Atom Symbol Charge
1 C 0.620132  
2 O -0.498049  
3 N -0.602400  
4 C 0.619024  
5 O -0.496743  
6 C -0.244531  
7 H 0.166368  
8 C -0.243855  
9 H 0.164563  
10 C 0.298343  
11 C -0.137426  
12 C -0.146908  
13 C -0.120525  
14 C -0.146499  
15 C -0.132756  
16 H 0.149092  
17 H 0.131411  
18 H 0.128350  
19 H 0.132131  
20 H 0.157726  
21 C -0.113866  
22 H 0.159229  
23 C 0.052879  
24 H 0.186748  
25 O -0.371352  
26 C 0.055502  
27 C -0.115221  
28 H 0.159443  
29 H 0.189189  

Quote

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