GENERAL INFO

Title: T_Cl_homo_B3LYP_PCM
Browse item: https://iochem.udg.edu:8443/browse/handle/100/534
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 = 1.7657

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5422 21.2809 -13.6914 26.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3814 857.8804 1273.2323 -321.1293 423.1260 -1552.5366

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