GENERAL INFO

Title: /3Fe/E_h2o_h2o_iii 3Fe_H2O-III-HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194526
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H30FeN4O2
Calculation type: Geometry optimization TS
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 3 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: -1272.80584412 Eh

Spin

S^2

S**2 before annihilation = 8.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6089 -3.3735 -2.2462 4.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6582 -116.5858 -112.2292 0.6045 1.4916 1.0053

JOB |

Energies

Energy Value Units
SCF Done: -1272.80584412 Eh
Zero-point correction 0.490727 Eh
Thermal correction to Energy 0.518037 Eh
Thermal correction to Enthalpy 0.518981 Eh
Thermal correction to Gibbs Free Energy 0.432589 Eh
Sum of electronic and zero-point Energies -1272.315117 Eh
Sum of electronic and thermal Energies -1272.287807 Eh
Sum of electronic and thermal Enthalpies -1272.286863 Eh
Sum of electronic and thermal Free Energies -1272.373256 Eh

Spin

S^2

S**2 before annihilation = 8.7555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6090 -3.3735 -2.2462 4.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6582 -116.5858 -112.2292 0.6045 1.4916 1.0053

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