GENERAL INFO

Title: /noDisp/metal_frag sin-FeCO4b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/14964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 Fe 1 O 4
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -577.292756767 Eh

Energy Value Units
HF -577.2927568 Eh

Spin

S^2

S**2 before annihilation = 2.0578

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -1.2377 0.0000 1.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6553 -59.2377 -61.7911 -0.0060 0.0000 0.0000

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