GENERAL INFO

Title: /2Fe/E_o_h2o_v 2Fe_Eo5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194546
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H30FeN4O2
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 4

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: -1272.71173817 Eh

Spin

S^2

S**2 before annihilation = 3.8448

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3612 -3.7700 3.0082 5.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8101 -109.6939 -108.7421 3.1729 -4.1404 -12.9456

JOB |

Energies

Energy Value Units
SCF Done: -1272.71173817 Eh
Zero-point correction 0.494394 Eh
Thermal correction to Energy 0.518987 Eh
Thermal correction to Enthalpy 0.519931 Eh
Thermal correction to Gibbs Free Energy 0.442799 Eh
Sum of electronic and zero-point Energies -1272.217344 Eh
Sum of electronic and thermal Energies -1272.192752 Eh
Sum of electronic and thermal Enthalpies -1272.191807 Eh
Sum of electronic and thermal Free Energies -1272.268939 Eh

Spin

S^2

S**2 before annihilation = 3.8448

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3612 -3.7700 3.0082 5.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8101 -109.6939 -108.7421 3.1729 -4.1404 -12.9456

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