GENERAL INFO

Title: /5Fe/E_h2o_O_IV 5Fe_h2o_o-IV-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194515
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C18H20FeN4O2
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 3

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: -1190.69653215 Eh

Spin

S^2

S**2 before annihilation = 2.0254

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7043 3.4870 2.1104 4.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1857 -116.6817 -92.3600 1.3907 -1.7769 -16.1761

JOB |

Energies

Energy Value Units
SCF Done: -1190.69653215 Eh
Zero-point correction 0.366824 Eh
Thermal correction to Energy 0.387933 Eh
Thermal correction to Enthalpy 0.388877 Eh
Thermal correction to Gibbs Free Energy 0.317332 Eh
Sum of electronic and zero-point Energies -1190.329708 Eh
Sum of electronic and thermal Energies -1190.308599 Eh
Sum of electronic and thermal Enthalpies -1190.307655 Eh
Sum of electronic and thermal Free Energies -1190.379200 Eh

Spin

S^2

S**2 before annihilation = 2.0254

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7043 3.4870 2.1104 4.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1857 -116.6817 -92.3600 1.3907 -1.7769 -16.1761

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