GENERAL INFO

Title: SP_A3T
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79266
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C52H46Cu192FeN6S2
Calculation type: Single point Structure
Method(s): ONIOM B3LYP UFF - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3 0 3 0 3

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -5519.89114846 Eh
low model 0.373821365409 Eh
high model -5519.891160750825 Eh
low real 56.226309203575 Eh
Oniom : Extrapolated energy -5464.038672912659 Eh

Energy Value Units
HF 0.3738214 Eh

Spin

S^2

S**2 before annihilation = 2.0309

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1250 -1.7901 -1.6676 3.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.6262 -442.1633 -410.3770 1.4865 9.1583 -28.1623

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