GENERAL INFO

Title: /2Fe/E_h2o_h2o_iii 2Fe_H2O-III-HS-f_3e-1-f_6e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194537
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H32FeN4O2
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 6

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: -1274.02998504 Eh

Spin

S^2

S**2 before annihilation = 8.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5772 -9.7469 -1.7415 10.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3808 -106.3327 -109.0275 13.0110 -1.9659 5.0010

JOB |

Energies

Energy Value Units
SCF Done: -1274.02998504 Eh
Zero-point correction 0.513457 Eh
Thermal correction to Energy 0.540907 Eh
Thermal correction to Enthalpy 0.541852 Eh
Thermal correction to Gibbs Free Energy 0.456017 Eh
Sum of electronic and zero-point Energies -1273.516528 Eh
Sum of electronic and thermal Energies -1273.489078 Eh
Sum of electronic and thermal Enthalpies -1273.488133 Eh
Sum of electronic and thermal Free Energies -1273.573968 Eh

Spin

S^2

S**2 before annihilation = 8.7552

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5772 -9.7469 -1.7415 10.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3809 -106.3327 -109.0275 13.0110 -1.9659 5.0010

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