GENERAL INFO

Title: A1bT
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79299
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C53H46Cu192FeN6OS2
Calculation type: Geometry optimization Minimum
Method(s): ONIOM B3LYP UFF

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3 0 3 0 3

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -5632.82597482 Eh
low model 0.358216887478 Eh
high model -5632.825974824473 Eh
low real 56.207290726712 Eh
Oniom : Extrapolated energy -5576.976900985239 Eh

Spin

S^2

S**2 before annihilation = 2.0160

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1912 -2.9835 -2.3041 4.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.8297 -452.1733 -416.0751 1.5397 16.2786 -29.6978

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