GENERAL INFO

Title: /5Fe/Eoh/LS 5Fe_OH-LS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194501
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C18H21FeN4O2
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 2

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: -1191.33953558 Eh

Spin

S^2

S**2 before annihilation = 0.8098

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7497 -1.6985 4.9786 5.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1146 -96.7383 -109.9827 -2.6376 -4.7891 -7.6581

JOB |

Energies

Energy Value Units
SCF Done: -1191.33953558 Eh
Zero-point correction 0.377369 Eh
Thermal correction to Energy 0.399072 Eh
Thermal correction to Enthalpy 0.400017 Eh
Thermal correction to Gibbs Free Energy 0.327576 Eh
Sum of electronic and zero-point Energies -1190.962167 Eh
Sum of electronic and thermal Energies -1190.940463 Eh
Sum of electronic and thermal Enthalpies -1190.939519 Eh
Sum of electronic and thermal Free Energies -1191.011959 Eh

Spin

S^2

S**2 before annihilation = 0.8098

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7497 -1.6985 4.9786 5.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1146 -96.7383 -109.9827 -2.6376 -4.7891 -7.6581

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