GENERAL INFO

Title: /Cluster-Fe-MOF-74 HSE03-OOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: C41H31Fe3O16
Calculation type: Geometry optimization Minimum
Method(s): UOHSE2PBE - 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: -3158.82664795 Eh

Spin

S^2

S**2 before annihilation = 48.7856

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7494 5.4266 4.4574 9.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.9159 -337.8478 -332.7881 -17.2707 -2.5152 -13.6329

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