GENERAL INFO

Title: /1Fe_E_Cl/E_h2o_o_iv/LS 1Fe_O-LS-axial_E-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194457
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: -1501.44178813 Eh

Spin

S^2

S**2 before annihilation = 2.0294

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1577 -6.0022 4.0519 12.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0321 -101.9674 -113.8249 -8.1735 1.5851 8.6387

JOB |

Energies

Energy Value Units
SCF Done: -1501.44178813 Eh
Zero-point correction 0.406011 Eh
Thermal correction to Energy 0.426847 Eh
Thermal correction to Enthalpy 0.427791 Eh
Thermal correction to Gibbs Free Energy 0.358834 Eh
Sum of electronic and zero-point Energies -1501.035777 Eh
Sum of electronic and thermal Energies -1501.014941 Eh
Sum of electronic and thermal Enthalpies -1501.013997 Eh
Sum of electronic and thermal Free Energies -1501.082954 Eh

Spin

S^2

S**2 before annihilation = 2.0294

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1577 -6.0022 4.0519 12.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0321 -101.9674 -113.8249 -8.1735 1.5851 8.6387

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