GENERAL INFO

Title: /5Fe/E_waterIII 5Fe_water-III-HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194503
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C18H22FeN4O2
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: -1191.78064759 Eh

Spin

S^2

S**2 before annihilation = 8.7554

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6862 -5.9903 4.7584 8.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6382 -97.1120 -77.8930 -8.8387 5.8711 1.7310

JOB |

Energies

Energy Value Units
SCF Done: -1191.78064759 Eh
Zero-point correction 0.386504 Eh
Thermal correction to Energy 0.409947 Eh
Thermal correction to Enthalpy 0.410892 Eh
Thermal correction to Gibbs Free Energy 0.333672 Eh
Sum of electronic and zero-point Energies -1191.394144 Eh
Sum of electronic and thermal Energies -1191.370700 Eh
Sum of electronic and thermal Enthalpies -1191.369756 Eh
Sum of electronic and thermal Free Energies -1191.446976 Eh

Spin

S^2

S**2 before annihilation = 8.7554

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6862 -5.9903 4.7584 8.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6382 -97.1119 -77.8930 -8.8387 5.8711 1.7310

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