GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322021
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: -2179.08283397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3659 2.5056 0.2881 3.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3477 -205.2347 -187.6998 -8.2009 -0.6058 -0.6934

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