GENERAL INFO

Title: SP_A1T
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79268
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 3 0 3 0 3

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -5633.20928003 Eh
low model 0.534680781897 Eh
high model -5633.209280026700 Eh
low real 56.385702240789 Eh
Oniom : Extrapolated energy -5577.358258567808 Eh

Energy Value Units
HF 0.5346808 Eh

Spin

S^2

S**2 before annihilation = 2.0105

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2351 -4.1315 -1.4146 4.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.3543 -465.7909 -423.1747 0.8332 4.1539 -29.2367

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