GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322022
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C28H45Cl2OPRu
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2524.44501161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1834 -1.8905 5.0778 8.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.9125 -232.8569 -255.7966 5.2845 -24.6741 9.7454

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