GENERAL INFO

Title: model_MOF-545
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1720
Program: Gaussian 16 ES64L-G16RevB.01
Author: Solé-Daura, Albert
Formula: C94H80N4O32Zr6
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -6536.16207019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8352 4.7800 3.6442 7.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-667.0496 -701.9773 -794.9731 -5.8283 -20.4430 -9.5313

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