GENERAL INFO

Title: /1Fe_E_Cl/E_h2o_oh_iii/HS 1Fe_OH-HS-axial_E-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194452
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H26ClFeN4O2
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 6

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: -1502.07858861 Eh

Spin

S^2

S**2 before annihilation = 8.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8135 4.5362 2.1793 10.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2927 -102.4096 -121.5632 -11.0249 -2.0433 -7.8312

JOB |

Energies

Energy Value Units
SCF Done: -1502.07858861 Eh
Zero-point correction 0.412058 Eh
Thermal correction to Energy 0.435083 Eh
Thermal correction to Enthalpy 0.436027 Eh
Thermal correction to Gibbs Free Energy 0.361717 Eh
Sum of electronic and zero-point Energies -1501.666531 Eh
Sum of electronic and thermal Energies -1501.643506 Eh
Sum of electronic and thermal Enthalpies -1501.642562 Eh
Sum of electronic and thermal Free Energies -1501.716872 Eh

Spin

S^2

S**2 before annihilation = 8.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8135 4.5362 2.1793 10.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2927 -102.4096 -121.5632 -11.0249 -2.0433 -7.8312

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