GENERAL INFO

Title: /CoFeIII IS_Co(III)-O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H4CoFeN10O
Calculation type: Single point Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 5

Full point group
Full point group C1 NOp 1

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

JOB |

Energies

Energy Value Units
SCF Done: -3652.02683697 Eh
Zero-point correction 0.106431 Eh
Thermal correction to Energy 0.125930 Eh
Thermal correction to Enthalpy 0.126875 Eh
Thermal correction to Gibbs Free Energy 0.057589 Eh
Sum of electronic and zero-point Energies -3651.920406 Eh
Sum of electronic and thermal Energies -3651.900907 Eh
Sum of electronic and thermal Enthalpies -3651.899962 Eh
Sum of electronic and thermal Free Energies -3651.969248 Eh

Spin

S^2

S**2 before annihilation = 6.0361

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-62.1958 0.0929 4.8379 62.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6835 -132.6380 -165.4778 -0.1344 -7.0387 -0.1724

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