GENERAL INFO

Title: SP_A2S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79240
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C53H46Cu192FeN6OS2
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: -5633.21009111 Eh
low model 0.458910640616 Eh
high model -5633.210091107863 Eh
low real 56.310420542960 Eh
Oniom : Extrapolated energy -5577.358581205519 Eh

Energy Value Units
HF 0.4589106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2338 -3.1730 -2.4180 5.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-431.3219 -455.4255 -428.1751 1.1416 11.5771 -28.7633

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