GENERAL INFO

Title: T_Cl_homo_B3LYP_BS2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/531
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 = 1.7635

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2345 9.6412 -9.3065 13.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.7105 206.7038 748.3611 -94.6618 115.2366 -794.0985

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