GENERAL INFO

Title: /5Fe/Eo/LS 5Fe_O-LS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194508
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C18H20FeN4O2
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 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: -1190.69990247 Eh

Spin

S^2

S**2 before annihilation = 2.0217

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2824 -3.3600 5.7218 6.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1414 -94.0345 -113.5694 -1.1253 0.2502 -0.9344

JOB |

Energies

Energy Value Units
SCF Done: -1190.69990247 Eh
Zero-point correction 0.365559 Eh
Thermal correction to Energy 0.386916 Eh
Thermal correction to Enthalpy 0.387860 Eh
Thermal correction to Gibbs Free Energy 0.315169 Eh
Sum of electronic and zero-point Energies -1190.334343 Eh
Sum of electronic and thermal Energies -1190.312986 Eh
Sum of electronic and thermal Enthalpies -1190.312042 Eh
Sum of electronic and thermal Free Energies -1190.384734 Eh

Spin

S^2

S**2 before annihilation = 2.0217

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2824 -3.3600 5.7218 6.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1414 -94.0345 -113.5694 -1.1253 0.2502 -0.9344

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