GENERAL INFO

Title: A3T
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79289
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C52H46Cu192FeN6S2
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: -5519.54363053 Eh
low model 0.373821509950 Eh
high model -5519.543630526492 Eh
low real 56.226309292441 Eh
Oniom : Extrapolated energy -5463.691142744002 Eh

Spin

S^2

S**2 before annihilation = 2.0543

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1786 -0.1978 -1.6130 2.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.3547 -428.9333 -409.1818 -0.9071 8.5877 -28.0790

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