GENERAL INFO

Title: /1Fe/E_h2o_oh_iii/LS 1Fe_OH-LS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194420
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: 2 2

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: -1042.49001469 Eh

Spin

S^2

S**2 before annihilation = 0.8085

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8499 7.0695 1.6166 7.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1734 -96.7152 -97.7762 -4.1625 0.9243 -7.6677

JOB |

Energies

Energy Value Units
SCF Done: -1042.49001469 Eh
Zero-point correction 0.426995 Eh
Thermal correction to Energy 0.447030 Eh
Thermal correction to Enthalpy 0.447974 Eh
Thermal correction to Gibbs Free Energy 0.382094 Eh
Sum of electronic and zero-point Energies -1042.063020 Eh
Sum of electronic and thermal Energies -1042.042985 Eh
Sum of electronic and thermal Enthalpies -1042.042041 Eh
Sum of electronic and thermal Free Energies -1042.107920 Eh

Spin

S^2

S**2 before annihilation = 0.8085

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8499 7.0695 1.6166 7.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1734 -96.7152 -97.7762 -4.1625 0.9243 -7.6677

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