GENERAL INFO

Title: /1Fe_E_Cl/Eoh_oh 1Fe_OHOH-LS-axial_E-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194455
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H25ClFeN4O2
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: -1501.44142007 Eh

Spin

S^2

S**2 before annihilation = 2.0472

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2069 1.7918 4.7717 8.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8795 -108.1798 -115.0307 -2.2564 -8.0366 4.9340

JOB |

Energies

Energy Value Units
SCF Done: -1501.44142007 Eh
Zero-point correction 0.402498 Eh
Thermal correction to Energy 0.423790 Eh
Thermal correction to Enthalpy 0.424734 Eh
Thermal correction to Gibbs Free Energy 0.354441 Eh
Sum of electronic and zero-point Energies -1501.038922 Eh
Sum of electronic and thermal Energies -1501.017630 Eh
Sum of electronic and thermal Enthalpies -1501.016686 Eh
Sum of electronic and thermal Free Energies -1501.086979 Eh

Spin

S^2

S**2 before annihilation = 2.0472

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2069 1.7918 4.7717 8.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8795 -108.1798 -115.0307 -2.2564 -8.0366 4.9340

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