GENERAL INFO

Title: /Cluster-Fe-MOF-74 PBE0-MOF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H30Fe3O14
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 13

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3002.87192750 Eh

Spin

S^2

S**2 before annihilation = 42.0302

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9259 4.8653 -4.9782 9.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.8681 -326.0512 -330.7547 16.2915 -4.2470 13.7915

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