GENERAL INFO

Title: /Cluster-Fe-MOF-74 PBE-MOF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H30Fe3O14
Calculation type: Geometry optimization Minimum
Method(s): UPBEPBE - 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: -3002.85584360 Eh

Spin

S^2

S**2 before annihilation = 42.0894

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3048 3.8962 -3.4553 8.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.9048 -325.6400 -331.5746 11.7721 -2.5309 10.9590

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