GENERAL INFO

Title: /CoFeII LS_Co(II)-OOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59909
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 3

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: -3727.95287384 Eh

Spin

S^2

S**2 before annihilation = 2.0453

Dipole moment (Debye)

Dipole moment

X Y Z Total
53.2100 -2.4836 6.9549 53.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4146 -155.3635 -179.2624 -4.9486 14.1364 14.2056

JOB |

Energies

Energy Value Units
SCF Done: -3727.95287384 Eh
Zero-point correction 0.119913 Eh
Thermal correction to Energy 0.141380 Eh
Thermal correction to Enthalpy 0.142324 Eh
Thermal correction to Gibbs Free Energy 0.068848 Eh
Sum of electronic and zero-point Energies -3727.832961 Eh
Sum of electronic and thermal Energies -3727.811494 Eh
Sum of electronic and thermal Enthalpies -3727.810549 Eh
Sum of electronic and thermal Free Energies -3727.884025 Eh

Spin

S^2

S**2 before annihilation = 2.0453

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
53.2100 -2.4836 6.9549 53.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4147 -155.3635 -179.2624 -4.9485 14.1364 14.2056

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