GENERAL INFO

Title: /2Fe/E_oh_h2o_iv/LS 2FeIV_Eoh-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194543
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H31FeN4O2
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 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: -1273.37736002 Eh

Spin

S^2

S**2 before annihilation = 2.0916

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5149 -7.5402 2.3898 7.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6430 -96.2359 -116.3533 -2.7945 -2.7465 -8.6072

JOB |

Energies

Energy Value Units
SCF Done: -1273.37736002 Eh
Zero-point correction 0.506495 Eh
Thermal correction to Energy 0.531301 Eh
Thermal correction to Enthalpy 0.532245 Eh
Thermal correction to Gibbs Free Energy 0.455230 Eh
Sum of electronic and zero-point Energies -1272.870865 Eh
Sum of electronic and thermal Energies -1272.846059 Eh
Sum of electronic and thermal Enthalpies -1272.845115 Eh
Sum of electronic and thermal Free Energies -1272.922130 Eh

Spin

S^2

S**2 before annihilation = 2.0916

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5149 -7.5402 2.3898 7.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6430 -96.2359 -116.3533 -2.7945 -2.7465 -8.6072

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