GENERAL INFO

Title: /SP_PBEPBE_GD3MBJ M5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322029
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C28H27Cl2OPRu
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: -2513.65635047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6258 0.2265 1.3776 1.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0941 -230.5162 -209.1873 -5.5351 8.9989 6.7998

Report data Creative Commons License
This HTML file Creative Commons License