GENERAL INFO

Title: SP_A1S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79269
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C53H46Cu192FeN6OS2
Calculation type: Single point Structure
Method(s): ONIOM B3LYP UFF - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1 0 1 0 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -5633.21600546 Eh
low model 0.533028114130 Eh
high model -5633.216005455064 Eh
low real 56.384040378043 Eh
Oniom : Extrapolated energy -5577.364993191151 Eh

Energy Value Units
HF 0.5330281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6049 -4.2420 -1.6947 4.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-400.0216 -465.6222 -418.0651 1.6249 13.1676 -29.4932

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