GENERAL INFO

Title: /1Fe_R_F/E_h2o_oh_iv/HS 1FeIV_OH-HS-axial_R-F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194494
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: 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: -1141.49434884 Eh

Spin

S^2

S**2 before annihilation = 6.1516

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7463 6.7482 -0.0429 8.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6134 -87.3656 -87.6665 1.2836 4.7355 -7.6748

JOB |

Energies

Energy Value Units
SCF Done: -1141.49434884 Eh
Zero-point correction 0.414657 Eh
Thermal correction to Energy 0.436790 Eh
Thermal correction to Enthalpy 0.437734 Eh
Thermal correction to Gibbs Free Energy 0.366208 Eh
Sum of electronic and zero-point Energies -1141.079692 Eh
Sum of electronic and thermal Energies -1141.057559 Eh
Sum of electronic and thermal Enthalpies -1141.056615 Eh
Sum of electronic and thermal Free Energies -1141.128141 Eh

Spin

S^2

S**2 before annihilation = 6.1516

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7463 6.7482 -0.0429 8.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6134 -87.3656 -87.6665 1.2836 4.7355 -7.6748

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