GENERAL INFO

Title: /CoFeIII LS_Co(II)-OOH_doublet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H5CoFeN10O2
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 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: -3727.77744927 Eh
Zero-point correction 0.120778 Eh
Thermal correction to Energy 0.142008 Eh
Thermal correction to Enthalpy 0.142953 Eh
Thermal correction to Gibbs Free Energy 0.069602 Eh
Sum of electronic and zero-point Energies -3727.656672 Eh
Sum of electronic and thermal Energies -3727.635441 Eh
Sum of electronic and thermal Enthalpies -3727.634497 Eh
Sum of electronic and thermal Free Energies -3727.707848 Eh

Spin

S^2

S**2 before annihilation = 3.7762

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-64.8904 5.1011 -3.7395 65.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8606 -162.0440 -145.9857 -4.8686 9.6328 14.5633

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