GENERAL INFO

Title: /CoFeIII LS_Co(III)-OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H5CoFeN10O
Calculation type: Single point Structure
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: -3652.70352644 Eh
Zero-point correction 0.118484 Eh
Thermal correction to Energy 0.137458 Eh
Thermal correction to Enthalpy 0.138402 Eh
Thermal correction to Gibbs Free Energy 0.072107 Eh
Sum of electronic and zero-point Energies -3652.585043 Eh
Sum of electronic and thermal Energies -3652.566068 Eh
Sum of electronic and thermal Enthalpies -3652.565124 Eh
Sum of electronic and thermal Free Energies -3652.631419 Eh

Spin

S^2

S**2 before annihilation = 0.7667

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-63.3133 1.2290 6.2763 63.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2133 -129.3696 -168.0916 -4.1917 -8.8793 -1.6788

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