GENERAL INFO

Title: A2T-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79292
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C53H46Cu192FeN6OS2
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: -5632.85093509 Eh
low model 0.457062547273 Eh
high model -5632.851879089219 Eh
low real 56.308664707119 Eh
Oniom : Extrapolated energy -5577.000276929373 Eh

Spin

S^2

S**2 before annihilation = 2.0195

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7737 -1.1190 -1.1367 3.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.6043 -440.2414 -417.7070 2.6225 14.3383 -29.6781

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