GENERAL INFO

Title: /3Fe/E_o_h2o_v 3Fe_O5-HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194534
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: 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: -1271.49228288 Eh

Spin

S^2

S**2 before annihilation = 3.8178

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7512 -4.0481 0.2383 4.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9212 -94.4103 -120.6968 7.1246 2.3642 7.4798

JOB |

Energies

Energy Value Units
SCF Done: -1271.49228288 Eh
Zero-point correction 0.472977 Eh
Thermal correction to Energy 0.496402 Eh
Thermal correction to Enthalpy 0.497347 Eh
Thermal correction to Gibbs Free Energy 0.422174 Eh
Sum of electronic and zero-point Energies -1271.019306 Eh
Sum of electronic and thermal Energies -1270.995881 Eh
Sum of electronic and thermal Enthalpies -1270.994936 Eh
Sum of electronic and thermal Free Energies -1271.070109 Eh

Spin

S^2

S**2 before annihilation = 3.8178

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7512 -4.0481 0.2383 4.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9212 -94.4103 -120.6968 7.1246 2.3642 7.4798

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