GENERAL INFO

Title: /3Fe/E_h2o_h2o_ii 3Fe_H2O-HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194529
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H30FeN4O2
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 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: -1272.99998126 Eh

Spin

S^2

S**2 before annihilation = 6.0082

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1245 -1.4636 -0.7732 1.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8185 -135.6180 -129.6617 0.0999 1.9097 2.7169

JOB |

Energies

Energy Value Units
SCF Done: -1272.99998126 Eh
Zero-point correction 0.487698 Eh
Thermal correction to Energy 0.516124 Eh
Thermal correction to Enthalpy 0.517068 Eh
Thermal correction to Gibbs Free Energy 0.427929 Eh
Sum of electronic and zero-point Energies -1272.512283 Eh
Sum of electronic and thermal Energies -1272.483858 Eh
Sum of electronic and thermal Enthalpies -1272.482914 Eh
Sum of electronic and thermal Free Energies -1272.572052 Eh

Spin

S^2

S**2 before annihilation = 6.0082

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1245 -1.4636 -0.7732 1.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8185 -135.6180 -129.6617 0.0999 1.9097 2.7169

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