GENERAL INFO

Title: /CoFeIINO HS_Co(II)-O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C9H4CoFeN10O2
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 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: -3689.14370934 Eh

Spin

S^2

S**2 before annihilation = 6.0231

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.9563 -0.0613 2.6219 38.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9080 -137.1649 -153.7275 0.7797 -56.0704 0.5050

JOB |

Energies

Energy Value Units
SCF Done: -3689.14370934 Eh
Zero-point correction 0.106519 Eh
Thermal correction to Energy 0.126304 Eh
Thermal correction to Enthalpy 0.127248 Eh
Thermal correction to Gibbs Free Energy 0.056208 Eh
Sum of electronic and zero-point Energies -3689.037190 Eh
Sum of electronic and thermal Energies -3689.017405 Eh
Sum of electronic and thermal Enthalpies -3689.016461 Eh
Sum of electronic and thermal Free Energies -3689.087502 Eh

Spin

S^2

S**2 before annihilation = 6.0231

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.9563 -0.0613 2.6219 38.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9081 -137.1649 -153.7276 0.7796 -56.0704 0.5050

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