GENERAL INFO

Title: /noDisp/complexes sin-clfecl3-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cl 4 Fe 1
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1965.00191863 Eh

Energy Value Units
HF -1965.0019186 Eh

Spin

S^2

S**2 before annihilation = 6.0078

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -0.0091 0.0012 0.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5774 -99.6821 -99.6838 0.0090 -0.0042 -0.0014

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