GENERAL INFO

Title: /1Fe_E_Cl/E_o_oh_v 1Fe_O_other_site-LS-axial_E-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194459
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H24ClFeN4O2
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 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: -1500.78787324 Eh

Spin

S^2

S**2 before annihilation = 3.7957

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9859 2.0012 5.7226 10.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8945 -104.3223 -118.8469 -4.4092 -4.1359 6.1878

JOB |

Energies

Energy Value Units
SCF Done: -1500.78787324 Eh
Zero-point correction 0.392476 Eh
Thermal correction to Energy 0.412946 Eh
Thermal correction to Enthalpy 0.413890 Eh
Thermal correction to Gibbs Free Energy 0.345241 Eh
Sum of electronic and zero-point Energies -1500.395397 Eh
Sum of electronic and thermal Energies -1500.374927 Eh
Sum of electronic and thermal Enthalpies -1500.373983 Eh
Sum of electronic and thermal Free Energies -1500.442632 Eh

Spin

S^2

S**2 before annihilation = 3.7957

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9859 2.0012 5.7226 10.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8945 -104.3223 -118.8469 -4.4092 -4.1359 6.1878

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