GENERAL INFO

Title: TS2_Cl_Ph_B3LYP_BS2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/546
Program: Gaussian 09 AM64L-G09RevC.01
Author: Stanczak, Agnieszka
Formula:
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7603

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8804 8.9216 -7.7901 11.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.6400 188.8445 571.6847 -25.4751 -19.0722 -730.3173

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