GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322027
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C21H21Cl2PRu
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: -2168.26400947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4566 1.6750 0.7836 3.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9215 -174.8247 -177.7958 -3.1631 -4.2639 -9.3074

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