GENERAL INFO

Title: /5Fe/Eoh/HS 5Fe_OH-HS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194500
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 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: -1191.33527275 Eh

Spin

S^2

S**2 before annihilation = 8.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7835 -3.2557 5.6102 6.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8277 -104.6367 -114.5162 8.0957 -7.3615 -7.3310

JOB |

Energies

Energy Value Units
SCF Done: -1191.33527275 Eh
Zero-point correction 0.372652 Eh
Thermal correction to Energy 0.396000 Eh
Thermal correction to Enthalpy 0.396944 Eh
Thermal correction to Gibbs Free Energy 0.319689 Eh
Sum of electronic and zero-point Energies -1190.962620 Eh
Sum of electronic and thermal Energies -1190.939273 Eh
Sum of electronic and thermal Enthalpies -1190.938328 Eh
Sum of electronic and thermal Free Energies -1191.015584 Eh

Spin

S^2

S**2 before annihilation = 8.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7835 -3.2557 5.6102 6.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8277 -104.6367 -114.5162 8.0957 -7.3615 -7.3310

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