GENERAL INFO

Title: /Cluster-Fe-MOF-74 B3LYP-O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H30Fe3O15
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - 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: -3081.16007854 Eh

Spin

S^2

S**2 before annihilation = 42.1370

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2132 3.4615 3.3512 7.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.4395 -331.3163 -336.5629 -16.5429 -1.3975 -19.5923

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