GENERAL INFO

Title: A3T-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79290
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C52H46Cu192FeN6S2
Calculation type: Single point Structure
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: -5519.54388106 Eh
low model 0.373821365409 Eh
high model -5519.543881057403 Eh
low real 56.226309203573 Eh
Oniom : Extrapolated energy -5463.691393219239 Eh

Spin

S^2

S**2 before annihilation = 2.0657

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1895 0.0058 -1.4613 2.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-405.9365 -428.8106 -408.2216 0.1201 7.3941 -29.0175

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