GENERAL INFO

Title: A1T-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79296
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 3 0 3 0 3

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -5632.82170291 Eh
low model 0.534680781896 Eh
high model -5632.821702913921 Eh
low real 56.385702240791 Eh
Oniom : Extrapolated energy -5576.970681455026 Eh

Spin

S^2

S**2 before annihilation = 2.0108

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2312 -3.0626 -1.2799 3.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.8355 -451.9892 -420.7815 -0.3071 2.1703 -28.9506

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