GENERAL INFO

Title: /5Fe/Eoh_oh 5Fe_OH_OH-IV-LS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194510
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: 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: -1190.69409090 Eh

Spin

S^2

S**2 before annihilation = 2.0330

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2244 0.5118 -5.3780 5.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3009 -108.0036 -104.2980 3.5593 -1.4405 7.7593

JOB |

Energies

Energy Value Units
SCF Done: -1190.69409090 Eh
Zero-point correction 0.363847 Eh
Thermal correction to Energy 0.385258 Eh
Thermal correction to Enthalpy 0.386202 Eh
Thermal correction to Gibbs Free Energy 0.313858 Eh
Sum of electronic and zero-point Energies -1190.330244 Eh
Sum of electronic and thermal Energies -1190.308833 Eh
Sum of electronic and thermal Enthalpies -1190.307889 Eh
Sum of electronic and thermal Free Energies -1190.380233 Eh

Spin

S^2

S**2 before annihilation = 2.0330

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2244 0.5118 -5.3780 5.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3009 -108.0036 -104.2980 3.5593 -1.4405 7.7593

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