GENERAL INFO

Title: /5Fe/E_h2o_ohIII/LS 5Fe_h2o_oh-III-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194505
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C18H21FeN4O2
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 2

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: -1191.33851674 Eh

Spin

S^2

S**2 before annihilation = 0.8077

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4359 4.7154 -0.0936 4.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1461 -117.3023 -89.1269 -1.3935 2.4812 -13.1016

JOB |

Energies

Energy Value Units
SCF Done: -1191.33851674 Eh
Zero-point correction 0.377547 Eh
Thermal correction to Energy 0.399149 Eh
Thermal correction to Enthalpy 0.400093 Eh
Thermal correction to Gibbs Free Energy 0.328081 Eh
Sum of electronic and zero-point Energies -1190.960970 Eh
Sum of electronic and thermal Energies -1190.939368 Eh
Sum of electronic and thermal Enthalpies -1190.938423 Eh
Sum of electronic and thermal Free Energies -1191.010436 Eh

Spin

S^2

S**2 before annihilation = 0.8077

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4359 4.7154 -0.0936 4.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1461 -117.3023 -89.1269 -1.3935 2.4812 -13.1016

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