GENERAL INFO

Title: DFT-UFF-surface
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26985
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fondevila, Adiran J. De Aguirre
Formula: C2166H156
Calculation type: Single point Structure
Method(s): ONIOM B97D UFF - Grimme-D2

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: -1608.68970079 Eh
low model 0.505266201238 Eh
high model -1608.689700789626 Eh
low real 20.650277121648 Eh
Oniom : Extrapolated energy -1588.544689869216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0748 0.0158 0.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4450 -237.1195 -210.9356 -4.5425 0.9985 4.7100

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