GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322020
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C21H39Cl2PRu
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: -2179.04754313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8421 2.0718 1.6172 3.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7932 -200.8039 -195.9299 7.7382 0.8379 2.7925

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