GENERAL INFO

Title: A2T
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79291
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C53H46Cu192FeN6OS2
Calculation type: Geometry optimization Minimum
Method(s): ONIOM B3LYP UFF

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3 0 3 0 3

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -5632.85187800 Eh
low model 0.457078094528 Eh
high model -5632.851878001398 Eh
low real 56.308652896365 Eh
Oniom : Extrapolated energy -5577.000303199562 Eh

Spin

S^2

S**2 before annihilation = 2.0164

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4623 -4.7361 -2.2899 5.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.2360 -463.1938 -412.8450 3.1448 15.0776 -29.0607

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