GENERAL INFO

Title: /CoFeIINO HS_Co(II)-OOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C9H5CoFeN10O3
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: -1 4

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: -3764.87104950 Eh

Spin

S^2

S**2 before annihilation = 3.7659

Dipole moment (Debye)

Dipole moment

X Y Z Total
37.4026 -0.0058 2.8351 37.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0059 -145.6097 -169.2284 -1.7916 54.2303 1.3004

JOB |

Energies

Energy Value Units
SCF Done: -3764.87104950 Eh
Zero-point correction 0.120003 Eh
Thermal correction to Energy 0.142101 Eh
Thermal correction to Enthalpy 0.143045 Eh
Thermal correction to Gibbs Free Energy 0.066337 Eh
Sum of electronic and zero-point Energies -3764.751046 Eh
Sum of electronic and thermal Energies -3764.728949 Eh
Sum of electronic and thermal Enthalpies -3764.728005 Eh
Sum of electronic and thermal Free Energies -3764.804713 Eh

Spin

S^2

S**2 before annihilation = 3.7659

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
37.4026 -0.0058 2.8351 37.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0059 -145.6097 -169.2283 -1.7916 54.2303 1.3004

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