GENERAL INFO

Title: /1Fe_R_F/E_h2o_o_v 1Fe_O5-axial_R-F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194493
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H25FFeN4O2
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 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: -1140.84422132 Eh

Spin

S^2

S**2 before annihilation = 3.8758

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7565 8.0396 1.7064 10.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1092 -90.5316 -84.0994 4.9465 6.0020 -11.5007

JOB |

Energies

Energy Value Units
SCF Done: -1140.84422132 Eh
Zero-point correction 0.407472 Eh
Thermal correction to Energy 0.427894 Eh
Thermal correction to Enthalpy 0.428838 Eh
Thermal correction to Gibbs Free Energy 0.361003 Eh
Sum of electronic and zero-point Energies -1140.436749 Eh
Sum of electronic and thermal Energies -1140.416328 Eh
Sum of electronic and thermal Enthalpies -1140.415383 Eh
Sum of electronic and thermal Free Energies -1140.483218 Eh

Spin

S^2

S**2 before annihilation = 3.8758

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7565 8.0396 1.7064 10.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1092 -90.5316 -84.0993 4.9465 6.0020 -11.5007

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