GENERAL INFO

Title: /1Fe_R_F/E_h2o_h2o_ii 1Fe_H2o-HS-R-F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194491
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H27FFeN4O2
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 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: -1142.35694677 Eh

Spin

S^2

S**2 before annihilation = 6.0067

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7495 3.3717 -3.0811 4.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9780 -103.9242 -104.3096 1.4711 6.3974 -2.5572

JOB |

Energies

Energy Value Units
SCF Done: -1142.35694677 Eh
Zero-point correction 0.421995 Eh
Thermal correction to Energy 0.446569 Eh
Thermal correction to Enthalpy 0.447513 Eh
Thermal correction to Gibbs Free Energy 0.370007 Eh
Sum of electronic and zero-point Energies -1141.934952 Eh
Sum of electronic and thermal Energies -1141.910378 Eh
Sum of electronic and thermal Enthalpies -1141.909434 Eh
Sum of electronic and thermal Free Energies -1141.986940 Eh

Spin

S^2

S**2 before annihilation = 6.0067

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7495 3.3716 -3.0811 4.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9780 -103.9242 -104.3096 1.4711 6.3974 -2.5572

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