GENERAL INFO

Title: TSA2T
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79244
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: -5632.81810374 Eh
low model 0.401373788505 Eh
high model -5632.818103736652 Eh
low real 56.250440913928 Eh
Oniom : Extrapolated energy -5576.969036611230 Eh

Spin

S^2

S**2 before annihilation = 3.0308

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8077 -3.4372 -2.7003 4.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.2783 -464.1006 -412.9391 0.5487 14.1670 -29.5809

Report data Creative Commons License
This HTML file Creative Commons License