GENERAL INFO

Title: SP_A2S-iso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79267
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: -5633.17217735 Eh
low model 0.382295628325 Eh
high model -5633.172177345516 Eh
low real 56.233210668902 Eh
Oniom : Extrapolated energy -5577.321262304939 Eh

Energy Value Units
HF 0.3822956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5772 -6.4394 -3.1505 7.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-405.5210 -489.0100 -415.8200 5.4186 18.9159 -25.9889

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