GENERAL INFO

Title: /Cluster-Fe-MOF-74 B3LYP-OOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H31Fe3O16
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 14

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3156.96289804 Eh

Spin

S^2

S**2 before annihilation = 48.7856

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5824 5.0703 4.1112 9.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.3338 -339.8618 -334.8992 -16.2981 -0.9409 -13.5822

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