GENERAL INFO

Title: A4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79287
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: Cu192
Calculation type: Single point Structure
Method(s): ONIOM B3LYP UFF - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1 0 1 0 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -4708.63970988 Eh
low model 0.012895241466 Eh
high model -4708.639709882329 Eh
low real 52.151616184478 Eh
Oniom : Extrapolated energy -4656.500988939318 Eh

Energy Value Units
HF 0.0128952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 0.0026 0.0135 0.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.0440 -317.2789 -302.0461 3.0190 -8.4105 4.5539

Report data Creative Commons License
This HTML file Creative Commons License