GENERAL INFO

Title: /1Fe/E_h2o_h2o_III 1Fe_H2O_III-HS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194418
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H28FeN4O2
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 6

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: -1042.93492492 Eh

Spin

S^2

S**2 before annihilation = 8.7556

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2594 -1.3615 -6.1631 6.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6230 -80.4522 -82.5861 -1.6952 -2.1477 8.9605

JOB |

Energies

Energy Value Units
SCF Done: -1042.93492492 Eh
Zero-point correction 0.435295 Eh
Thermal correction to Energy 0.457188 Eh
Thermal correction to Enthalpy 0.458132 Eh
Thermal correction to Gibbs Free Energy 0.387478 Eh
Sum of electronic and zero-point Energies -1042.499630 Eh
Sum of electronic and thermal Energies -1042.477737 Eh
Sum of electronic and thermal Enthalpies -1042.476792 Eh
Sum of electronic and thermal Free Energies -1042.547447 Eh

Spin

S^2

S**2 before annihilation = 8.7556

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2594 -1.3615 -6.1631 6.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6230 -80.4521 -82.5861 -1.6952 -2.1477 8.9605

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