GENERAL INFO

Title: /water//water complexes aq-clfecl2sextup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/14800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 3 Fe 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 6

Full point group
Full point group CS NOp 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1504.67491655 Eh

Energy Value Units
HF -1504.6749165 Eh

Spin

S^2

S**2 before annihilation = 8.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0055 0.0000 0.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7739 -61.5969 -61.6232 0.0015 0.0000 0.0000

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