GENERAL INFO

Title: /2Fe/E_o_h2o_iv/LS 2Fe_Eo-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194548
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: 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: -1272.94919691 Eh

Spin

S^2

S**2 before annihilation = 2.0283

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6849 -0.1215 4.0951 4.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2530 -129.9722 -127.4717 2.7659 -3.5469 -13.9802

JOB |

Energies

Energy Value Units
SCF Done: -1272.94919691 Eh
Zero-point correction 0.493556 Eh
Thermal correction to Energy 0.518522 Eh
Thermal correction to Enthalpy 0.519466 Eh
Thermal correction to Gibbs Free Energy 0.441159 Eh
Sum of electronic and zero-point Energies -1272.455641 Eh
Sum of electronic and thermal Energies -1272.430675 Eh
Sum of electronic and thermal Enthalpies -1272.429731 Eh
Sum of electronic and thermal Free Energies -1272.508038 Eh

Spin

S^2

S**2 before annihilation = 2.0283

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6849 -0.1215 4.0950 4.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2530 -129.9722 -127.4717 2.7659 -3.5469 -13.9802

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