GENERAL INFO

Title: 2_Garleek_MM3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13336
Program: Gaussian 16 AM64L-G16RevA.03
Author: Funes-Ardoiz, Ignacio
Formula: C42H73P2ReSi2
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: -1350.87728548 Eh
low model 0.106249087195 Eh
high model -1350.877285475658 Eh
low real 0.290021316988 Eh
Oniom : Extrapolated energy -1350.693513245865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4697 -3.1405 -0.5350 4.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3032 -144.0598 -91.1649 -61.1695 -11.7568 4.7248

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