GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322003
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C26H35Cl2NRu
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: -2080.52297456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1414 3.1275 -0.6232 3.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5482 -213.9407 -202.7024 -9.0316 2.1317 1.4781

Report data Creative Commons License
This HTML file Creative Commons License