GENERAL INFO

Title: TSA2T-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79245
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: -5632.81867538 Eh
low model 0.401279856454 Eh
high model -5632.818675379040 Eh
low real 56.250350871586 Eh
Oniom : Extrapolated energy -5576.969604363909 Eh

Spin

S^2

S**2 before annihilation = 2.8198

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4949 -3.1437 -3.1766 4.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.3436 -462.5320 -412.9604 -0.0254 16.8980 -28.8423

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