GENERAL INFO

Title: /3Fe/E_o_h2o_iv/HS 3Fe_O-HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194535
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H28FeN4O2
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 5

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: -1271.71819974 Eh

Spin

S^2

S**2 before annihilation = 6.0603

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2927 -1.7896 5.4080 6.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4038 -115.5905 -140.6401 8.1451 -0.8887 -7.4655

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Energies

Energy Value Units
SCF Done: -1271.71819974 Eh
Zero-point correction 0.469911 Eh
Thermal correction to Energy 0.494696 Eh
Thermal correction to Enthalpy 0.495640 Eh
Thermal correction to Gibbs Free Energy 0.416305 Eh
Sum of electronic and zero-point Energies -1271.248288 Eh
Sum of electronic and thermal Energies -1271.223503 Eh
Sum of electronic and thermal Enthalpies -1271.222559 Eh
Sum of electronic and thermal Free Energies -1271.301895 Eh

Spin

S^2

S**2 before annihilation = 6.0603

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2927 -1.7896 5.4080 6.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4039 -115.5906 -140.6402 8.1451 -0.8887 -7.4656

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