GENERAL INFO

Title: SP_A5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79264
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: CCu192O
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: -4822.00545069 Eh
low model 0.059110422007 Eh
high model -4822.005450689399 Eh
low real 52.197617963787 Eh
Oniom : Extrapolated energy -4769.866943147620 Eh

Energy Value Units
HF 0.0591104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3212 -0.0838 -0.3928 0.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.4516 -331.0805 -313.9635 2.6697 -7.5792 5.4260

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