GENERAL INFO

Title: TS1_Cl_TPSSh
Browse item: https://iochem.udg.edu:8443/browse/handle/100/527
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 = 1.5356

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1665 4.7600 -8.4405 9.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.4635 -36.6648 638.3682 -26.6109 33.6868 -518.4862

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