GENERAL INFO

Title: /5Fe/Eo5 5Fe_O5-HS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194514
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C18H20FeN4O2
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: 3 4

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: -1190.45952028 Eh

Spin

S^2

S**2 before annihilation = 3.7949

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0378 -3.7744 3.5957 5.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7785 -73.8622 -96.0364 -2.0090 -0.9986 -2.6125

JOB |

Energies

Energy Value Units
SCF Done: -1190.45952028 Eh
Zero-point correction 0.366201 Eh
Thermal correction to Energy 0.387342 Eh
Thermal correction to Enthalpy 0.388286 Eh
Thermal correction to Gibbs Free Energy 0.316245 Eh
Sum of electronic and zero-point Energies -1190.093319 Eh
Sum of electronic and thermal Energies -1190.072178 Eh
Sum of electronic and thermal Enthalpies -1190.071234 Eh
Sum of electronic and thermal Free Energies -1190.143276 Eh

Spin

S^2

S**2 before annihilation = 3.7949

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0378 -3.7744 3.5957 5.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7786 -73.8623 -96.0364 -2.0090 -0.9986 -2.6125

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