GENERAL INFO

Title: T_Cl_Ph_wB97XD
Browse item: https://iochem.udg.edu:8443/browse/handle/100/505
Program: Gaussian 09 AM64L-G09RevC.01
Author: Stanczak, Agnieszka
Formula:
Calculation type: Single point Structure
Method(s): UwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7524

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8687 8.4002 -3.0933 9.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.7009 182.0247 11.3112 75.3865 -197.3800 -574.4349

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