GENERAL INFO

Title: /1Fe_E_Cl/E_h2o_o_iv/HS 1Fe_O-HS-axial_E-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194456
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 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: -1501.42963117 Eh

Spin

S^2

S**2 before annihilation = 6.0653

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6051 -5.7862 5.6563 12.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6535 -100.5904 -121.4299 -9.6657 3.4673 4.2516

JOB |

Energies

Energy Value Units
SCF Done: -1501.42963117 Eh
Zero-point correction 0.402432 Eh
Thermal correction to Energy 0.424564 Eh
Thermal correction to Enthalpy 0.425509 Eh
Thermal correction to Gibbs Free Energy 0.352686 Eh
Sum of electronic and zero-point Energies -1501.027200 Eh
Sum of electronic and thermal Energies -1501.005067 Eh
Sum of electronic and thermal Enthalpies -1501.004123 Eh
Sum of electronic and thermal Free Energies -1501.076945 Eh

Spin

S^2

S**2 before annihilation = 6.0653

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6051 -5.7862 5.6563 12.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6536 -100.5905 -121.4300 -9.6657 3.4673 4.2516

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