GENERAL INFO

Title: /1Fe/E_h2o_h2o_II/HS 1Fe_H2O-HS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194423
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H28FeN4O2
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: -1043.11552752 Eh

Spin

S^2

S**2 before annihilation = 6.0071

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7305 -0.2914 -3.6541 4.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0343 -93.0392 -99.0924 -5.4724 6.2846 1.0694

JOB |

Energies

Energy Value Units
SCF Done: -1043.11552752 Eh
Zero-point correction 0.430949 Eh
Thermal correction to Energy 0.454493 Eh
Thermal correction to Enthalpy 0.455438 Eh
Thermal correction to Gibbs Free Energy 0.380245 Eh
Sum of electronic and zero-point Energies -1042.684579 Eh
Sum of electronic and thermal Energies -1042.661034 Eh
Sum of electronic and thermal Enthalpies -1042.660090 Eh
Sum of electronic and thermal Free Energies -1042.735283 Eh

Spin

S^2

S**2 before annihilation = 6.0071

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7305 -0.2914 -3.6541 4.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0343 -93.0392 -99.0924 -5.4724 6.2846 1.0694

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