GENERAL INFO

Title: /Cluster-Fe-MOF-74 PBE0-O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H30Fe3O15
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: -3077.93721558 Eh

Spin

S^2

S**2 before annihilation = 42.1914

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3417 3.8263 3.7441 8.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.6017 -330.2947 -334.9365 -17.3305 -3.4369 -20.0017

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