GENERAL INFO

Title: A1bT-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79300
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: -5632.82597494 Eh
low model 0.358216438015 Eh
high model -5632.825974936541 Eh
low real 56.207288972209 Eh
Oniom : Extrapolated energy -5576.976902402347 Eh

Spin

S^2

S**2 before annihilation = 2.0160

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0642 -3.2353 -2.2268 4.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.7954 -454.3138 -415.1265 1.8069 15.9795 -29.3186

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