GENERAL INFO

Title: /1Fe/E_h2o_oh_iv/LS 1FeIV_OH-LS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194430
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H27FeN4O2
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: 3 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: -1042.27525043 Eh

Spin

S^2

S**2 before annihilation = 2.1045

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9291 2.9253 0.6983 4.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8250 -74.1880 -85.7207 -5.1264 0.3677 -2.3812

JOB |

Energies

Energy Value Units
SCF Done: -1042.27525043 Eh
Zero-point correction 0.426883 Eh
Thermal correction to Energy 0.447226 Eh
Thermal correction to Enthalpy 0.448170 Eh
Thermal correction to Gibbs Free Energy 0.380992 Eh
Sum of electronic and zero-point Energies -1041.848367 Eh
Sum of electronic and thermal Energies -1041.828024 Eh
Sum of electronic and thermal Enthalpies -1041.827080 Eh
Sum of electronic and thermal Free Energies -1041.894258 Eh

Spin

S^2

S**2 before annihilation = 2.1045

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9291 2.9253 0.6983 4.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8250 -74.1880 -85.7207 -5.1264 0.3677 -2.3812

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