GENERAL INFO

Title: /Cluster-Fe-MOF-74 PBE-H₂O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morales-Vidal, Jordi
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -76.3475850978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1784 0.0000 2.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.4498 -6.5754 -7.9770 0.0000 0.0000 0.0000

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