GENERAL INFO

Title: /CoFeIINO HS_Co(II)-vac_bent
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Hegner, Franziska Simone
Formula: C9H5CoFeN10O2
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: -3689.78826843 Eh

Spin

S^2

S**2 before annihilation = 0.7640

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.3164 -0.0061 -2.5715 37.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0130 -142.6445 -145.8807 0.1603 -41.2461 0.2004

JOB |

Energies

Energy Value Units
SCF Done: -3689.78826843 Eh
Zero-point correction 0.118517 Eh
Thermal correction to Energy 0.137959 Eh
Thermal correction to Enthalpy 0.138903 Eh
Thermal correction to Gibbs Free Energy 0.070673 Eh
Sum of electronic and zero-point Energies -3689.669752 Eh
Sum of electronic and thermal Energies -3689.650310 Eh
Sum of electronic and thermal Enthalpies -3689.649366 Eh
Sum of electronic and thermal Free Energies -3689.717596 Eh

Spin

S^2

S**2 before annihilation = 0.7640

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.3164 -0.0061 -2.5715 37.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0130 -142.6446 -145.8807 0.1603 -41.2461 0.2004

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