GENERAL INFO

Title: /1Fe_R_F/E_o_oh_v 1Fe_O5othersite-LS-axial_R-F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194492
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H24FFeN4O2
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 4

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: -1140.42190001 Eh

Spin

S^2

S**2 before annihilation = 3.7996

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5434 4.2841 10.0990 11.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4447 -92.9373 -121.6010 5.0932 0.2662 -4.0031

JOB |

Energies

Energy Value Units
SCF Done: -1140.42190001 Eh
Zero-point correction 0.394213 Eh
Thermal correction to Energy 0.414200 Eh
Thermal correction to Enthalpy 0.415144 Eh
Thermal correction to Gibbs Free Energy 0.348069 Eh
Sum of electronic and zero-point Energies -1140.027687 Eh
Sum of electronic and thermal Energies -1140.007700 Eh
Sum of electronic and thermal Enthalpies -1140.006756 Eh
Sum of electronic and thermal Free Energies -1140.073831 Eh

Spin

S^2

S**2 before annihilation = 3.7996

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5434 4.2841 10.0990 11.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4449 -92.9374 -121.6011 5.0932 0.2662 -4.0031

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