GENERAL INFO

Title: A1S-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79298
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C53H46Cu192FeN6OS2
Calculation type: Single point Minimum
Method(s): ONIOM B3LYP UFF

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: -5632.82848952 Eh
low model 0.533028114130 Eh
high model -5632.828489523841 Eh
low real 56.384040378043 Eh
Oniom : Extrapolated energy -5576.977477259928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5065 -3.1764 -1.6246 3.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.8643 -452.7094 -414.2133 0.2962 12.5458 -29.2470

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