GENERAL INFO

Title: /CoFeIII LS_Co(III)-OOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H5CoFeN10O2
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 2

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: -3727.78889657 Eh
Zero-point correction 0.122798 Eh
Thermal correction to Energy 0.142750 Eh
Thermal correction to Enthalpy 0.143694 Eh
Thermal correction to Gibbs Free Energy 0.075139 Eh
Sum of electronic and zero-point Energies -3727.666099 Eh
Sum of electronic and thermal Energies -3727.646146 Eh
Sum of electronic and thermal Enthalpies -3727.645202 Eh
Sum of electronic and thermal Free Energies -3727.713758 Eh

Spin

S^2

S**2 before annihilation = 0.7665

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-61.8221 -3.5343 7.3519 62.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1768 -139.2545 -162.3984 6.6085 -16.0080 15.5570

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