GENERAL INFO

Title: /CoFeIINO LS_Co(II)-O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59919
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 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: -3689.12875033 Eh

Spin

S^2

S**2 before annihilation = 2.0222

Dipole moment (Debye)

Dipole moment

X Y Z Total
-39.2747 -0.0052 -0.5549 39.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2646 -138.8058 -146.5474 0.0941 -41.6677 0.2771

JOB |

Energies

Energy Value Units
SCF Done: -3689.12875033 Eh
Zero-point correction 0.107589 Eh
Thermal correction to Energy 0.126548 Eh
Thermal correction to Enthalpy 0.127493 Eh
Thermal correction to Gibbs Free Energy 0.059525 Eh
Sum of electronic and zero-point Energies -3689.021161 Eh
Sum of electronic and thermal Energies -3689.002202 Eh
Sum of electronic and thermal Enthalpies -3689.001258 Eh
Sum of electronic and thermal Free Energies -3689.069225 Eh

Spin

S^2

S**2 before annihilation = 2.0222

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-39.2747 -0.0052 -0.5549 39.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2646 -138.8058 -146.5474 0.0941 -41.6677 0.2771

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