GENERAL INFO

Title: TS2_Cl_Ph_TPSSh
Browse item: https://iochem.udg.edu:8443/browse/handle/100/523
Program: Gaussian 09 AM64L-G09RevC.01
Author: Stanczak, Agnieszka
Formula:
Calculation type: Single point Structure
Method(s): UTPSSh

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7810

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5230 7.8390 -8.0617 11.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.0228 126.3725 601.1464 -28.8464 5.8746 -680.6042

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