GENERAL INFO

Title: /1Fe/E_h2o_oh_iv/HS 1FeIV_OH-HS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194429
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H27FeN4O2
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 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: -1042.26246675 Eh

Spin

S^2

S**2 before annihilation = 6.1459

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8991 3.6852 1.9247 5.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7862 -74.7867 -91.8923 -6.9170 0.8740 1.7829

JOB |

Energies

Energy Value Units
SCF Done: -1042.26246675 Eh
Zero-point correction 0.424623 Eh
Thermal correction to Energy 0.445342 Eh
Thermal correction to Enthalpy 0.446287 Eh
Thermal correction to Gibbs Free Energy 0.378096 Eh
Sum of electronic and zero-point Energies -1041.837844 Eh
Sum of electronic and thermal Energies -1041.817124 Eh
Sum of electronic and thermal Enthalpies -1041.816180 Eh
Sum of electronic and thermal Free Energies -1041.884371 Eh

Spin

S^2

S**2 before annihilation = 6.1459

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8991 3.6852 1.9247 5.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7862 -74.7867 -91.8923 -6.9170 0.8740 1.7830

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