GENERAL INFO

Title: A5-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79286
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: CCu192O
Calculation type: Single point Structure
Method(s): ONIOM B3LYP UFF

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: -4821.96865500 Eh
low model 0.059110422007 Eh
high model -4821.968655003699 Eh
low real 52.197617963787 Eh
Oniom : Extrapolated energy -4769.830147461919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3434 0.0146 -0.3882 0.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.7132 -330.4817 -314.2121 2.4314 -7.4948 5.2631

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