GENERAL INFO

Title: /Cluster-Fe-MOF-74 PBE0-OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H31Fe3O15
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE - 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: -3078.61706113 Eh

Spin

S^2

S**2 before annihilation = 48.7815

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5069 5.2678 3.6062 9.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.2528 -328.2990 -338.6494 -17.9115 -4.2361 -18.7070

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