GENERAL INFO

Title: DFT-UFF-polymer+surface
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26984
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fondevila, Adiran J. De Aguirre
Formula: C2446H334N52O40Ru10
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: -3316.32683022 Eh
low model 0.762898107020 Eh
high model -3316.698936384211 Eh
low real 23.369429871854 Eh
Oniom : Extrapolated energy -3294.092404619377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2225 9.7467 5.7759 11.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.9445 -564.8838 -701.3374 608.7431 362.3389 -253.3284

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