GENERAL INFO

Title: /1Fe_R_F/E_h2o_oh_iii/HS 1Fe_OH-HS-axial_R-F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194485
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H26FFeN4O2
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 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: -1141.72346612 Eh

Spin

S^2

S**2 before annihilation = 8.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4827 8.1849 2.5080 8.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4798 -107.1604 -109.5868 -2.5895 6.7266 -12.4619

JOB |

Energies

Energy Value Units
SCF Done: -1141.72346612 Eh
Zero-point correction 0.412646 Eh
Thermal correction to Energy 0.435605 Eh
Thermal correction to Enthalpy 0.436549 Eh
Thermal correction to Gibbs Free Energy 0.362396 Eh
Sum of electronic and zero-point Energies -1141.310821 Eh
Sum of electronic and thermal Energies -1141.287861 Eh
Sum of electronic and thermal Enthalpies -1141.286917 Eh
Sum of electronic and thermal Free Energies -1141.361070 Eh

Spin

S^2

S**2 before annihilation = 8.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4827 8.1849 2.5080 8.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4798 -107.1604 -109.5868 -2.5895 6.7266 -12.4619

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