GENERAL INFO

Title: /CoFeII HS_Co(II)-OOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H5CoFeN10O2
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: -2 5

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: -3727.95724519 Eh

Spin

S^2

S**2 before annihilation = 6.0320

Dipole moment (Debye)

Dipole moment

X Y Z Total
48.9585 -12.9277 4.1299 50.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8132 -191.3888 -154.5208 -41.2885 12.5960 10.9205

JOB |

Energies

Energy Value Units
SCF Done: -3727.95724519 Eh
Zero-point correction 0.117755 Eh
Thermal correction to Energy 0.140468 Eh
Thermal correction to Enthalpy 0.141412 Eh
Thermal correction to Gibbs Free Energy 0.063863 Eh
Sum of electronic and zero-point Energies -3727.839491 Eh
Sum of electronic and thermal Energies -3727.816777 Eh
Sum of electronic and thermal Enthalpies -3727.815833 Eh
Sum of electronic and thermal Free Energies -3727.893382 Eh

Spin

S^2

S**2 before annihilation = 6.0320

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
48.9585 -12.9277 4.1299 50.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8132 -191.3888 -154.5208 -41.2885 12.5960 10.9205

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