GENERAL INFO

Title: /CoFeIII LS_Co(III)-O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59904
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 3

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: -3652.03177356 Eh
Zero-point correction 0.106845 Eh
Thermal correction to Energy 0.125306 Eh
Thermal correction to Enthalpy 0.126250 Eh
Thermal correction to Gibbs Free Energy 0.060580 Eh
Sum of electronic and zero-point Energies -3651.924929 Eh
Sum of electronic and thermal Energies -3651.906468 Eh
Sum of electronic and thermal Enthalpies -3651.905524 Eh
Sum of electronic and thermal Free Energies -3651.971193 Eh

Spin

S^2

S**2 before annihilation = 2.0325

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-62.0573 -0.1587 7.0536 62.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9923 -129.3687 -170.1696 0.2317 -13.0779 1.0719

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