GENERAL INFO

Title: /CoFeIINO LS_Co(II)-OOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59917
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 2

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: -3764.87058893 Eh

Spin

S^2

S**2 before annihilation = 0.7792

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.4832 2.4331 -0.8595 40.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6721 -140.2792 -152.9468 -14.1510 37.2398 -0.2556

JOB |

Energies

Energy Value Units
SCF Done: -3764.87058893 Eh
Zero-point correction 0.121873 Eh
Thermal correction to Energy 0.142722 Eh
Thermal correction to Enthalpy 0.143666 Eh
Thermal correction to Gibbs Free Energy 0.071884 Eh
Sum of electronic and zero-point Energies -3764.748716 Eh
Sum of electronic and thermal Energies -3764.727867 Eh
Sum of electronic and thermal Enthalpies -3764.726923 Eh
Sum of electronic and thermal Free Energies -3764.798705 Eh

Spin

S^2

S**2 before annihilation = 0.7792

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
40.4832 2.4331 -0.8595 40.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6721 -140.2793 -152.9468 -14.1510 37.2398 -0.2556

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