GENERAL INFO

Title: /CoFeII HS_Co(II)-OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C10H5CoFeN10O
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: -3652.87492826 Eh

Spin

S^2

S**2 before annihilation = 6.0288

Dipole moment (Debye)

Dipole moment

X Y Z Total
49.0887 -8.6666 8.0364 50.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2485 -166.5856 -162.8142 -27.3267 24.0387 18.3427

JOB |

Energies

Energy Value Units
SCF Done: -3652.87492826 Eh
Zero-point correction 0.113528 Eh
Thermal correction to Energy 0.135214 Eh
Thermal correction to Enthalpy 0.136158 Eh
Thermal correction to Gibbs Free Energy 0.060740 Eh
Sum of electronic and zero-point Energies -3652.761401 Eh
Sum of electronic and thermal Energies -3652.739714 Eh
Sum of electronic and thermal Enthalpies -3652.738770 Eh
Sum of electronic and thermal Free Energies -3652.814188 Eh

Spin

S^2

S**2 before annihilation = 6.0288

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
49.0887 -8.6666 8.0364 50.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2485 -166.5856 -162.8142 -27.3267 24.0387 18.3427

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