GENERAL INFO

Title: /5Fe/E_h2o_ohIII/HS 5Fe_h2o_oh-III-HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194504
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 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: -1191.33526317 Eh

Spin

S^2

S**2 before annihilation = 8.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5005 4.6467 1.2570 5.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2183 -116.5036 -102.4009 -5.0545 -7.3699 -24.4959

JOB |

Energies

Energy Value Units
SCF Done: -1191.33526317 Eh
Zero-point correction 0.372242 Eh
Thermal correction to Energy 0.395733 Eh
Thermal correction to Enthalpy 0.396677 Eh
Thermal correction to Gibbs Free Energy 0.318889 Eh
Sum of electronic and zero-point Energies -1190.963021 Eh
Sum of electronic and thermal Energies -1190.939530 Eh
Sum of electronic and thermal Enthalpies -1190.938586 Eh
Sum of electronic and thermal Free Energies -1191.016374 Eh

Spin

S^2

S**2 before annihilation = 8.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5005 4.6467 1.2570 5.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2183 -116.5036 -102.4009 -5.0545 -7.3699 -24.4959

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