GENERAL INFO

Title: /CoFeIII IS_Co(III)-OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H5CoFeN10O
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 4

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: -3652.68179809 Eh

Spin

S^2

S**2 before annihilation = 3.7867

Dipole moment (Debye)

Dipole moment

X Y Z Total
-64.3655 0.5737 3.0656 64.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3900 -137.7302 -162.6056 -1.5888 0.9823 0.7564

JOB |

Energies

Energy Value Units
SCF Done: -3652.68179809 Eh
Zero-point correction 0.116936 Eh
Thermal correction to Energy 0.137039 Eh
Thermal correction to Enthalpy 0.137984 Eh
Thermal correction to Gibbs Free Energy 0.067559 Eh
Sum of electronic and zero-point Energies -3652.564862 Eh
Sum of electronic and thermal Energies -3652.544759 Eh
Sum of electronic and thermal Enthalpies -3652.543814 Eh
Sum of electronic and thermal Free Energies -3652.614239 Eh

Spin

S^2

S**2 before annihilation = 3.7867

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-64.3655 0.5737 3.0656 64.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3900 -137.7302 -162.6056 -1.5888 0.9823 0.7564

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