GENERAL INFO

Title: /1Fe_R_F/E_h2o_o_iv/LS 1Fe_O-LS-axial_R-F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194490
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: 2 3

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: -1141.08168883 Eh

Spin

S^2

S**2 before annihilation = 2.0300

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4386 9.8021 3.3947 11.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2329 -104.2794 -100.9153 2.7165 5.3975 -12.5065

JOB |

Energies

Energy Value Units
SCF Done: -1141.08168883 Eh
Zero-point correction 0.406355 Eh
Thermal correction to Energy 0.427319 Eh
Thermal correction to Enthalpy 0.428263 Eh
Thermal correction to Gibbs Free Energy 0.359176 Eh
Sum of electronic and zero-point Energies -1140.675334 Eh
Sum of electronic and thermal Energies -1140.654370 Eh
Sum of electronic and thermal Enthalpies -1140.653426 Eh
Sum of electronic and thermal Free Energies -1140.722513 Eh

Spin

S^2

S**2 before annihilation = 2.0300

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4386 9.8021 3.3947 11.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2329 -104.2794 -100.9153 2.7165 5.3975 -12.5065

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