GENERAL INFO

Title: A5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79285
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: CCu192O
Calculation type: Geometry optimization Minimum
Method(s): ONIOM B3LYP UFF

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: -4821.96865500 Eh
low model 0.059110471859 Eh
high model -4821.968655003706 Eh
low real 52.197618013606 Eh
Oniom : Extrapolated energy -4769.830147461960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3420 0.0137 -0.3876 0.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.7021 -330.4851 -314.2212 2.4127 -7.4986 5.2872

JOB |

Energies

Energy Value Units
SCF Done: -4821.96865500 Eh
low model 0.059110471859 Eh
high model -4821.968655003211 Eh
low real 52.197618013606 Eh
Oniom : Extrapolated energy -4769.830147461465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3435 0.0146 -0.3882 0.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.7132 -330.4816 -314.2122 2.4313 -7.4947 5.2631

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