GENERAL INFO

Title: 1_Garleek_MM3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13338
Program: Gaussian 16 AM64L-G16RevA.03
Author: Funes-Ardoiz, Ignacio
Formula: C48H65P2ReSi2
Calculation type: Geometry optimization Minimum
Method(s): ONIOM wB97XD --mm 'qmm - 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: -1350.87027843 Eh
low model 3.952010177964 Eh
high model -1350.870278430016 Eh
low real 4.022346495847 Eh
Oniom : Extrapolated energy -1350.799942112134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3178 3.4712 -1.3095 4.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4282 -64.0427 -81.7756 -9.6581 -17.3851 4.8974

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