GENERAL INFO

Title: 2_ONIOM_UFF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13335
Program: Gaussian 16 AM64L-G16RevA.03
Author: Funes-Ardoiz, Ignacio
Formula: C42H73P2ReSi2
Calculation type: Geometry optimization Minimum
Method(s): ONIOM wB97XD UFF - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1 0 1 0 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -1350.86233600 Eh
low model 0.688929093854 Eh
high model -1350.862336003985 Eh
low real 0.817957666485 Eh
Oniom : Extrapolated energy -1350.733307431354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2403 -3.1276 -1.4619 4.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8827 -144.3093 -92.1630 -59.1415 -19.3564 -3.4329

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