GENERAL INFO

Title: /5Fe/E_h2o_oh_IV 5Fe_h2o_oh-IV-LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194513
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: 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: -1191.11870836 Eh

Spin

S^2

S**2 before annihilation = 2.0540

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1995 1.3406 -1.5191 2.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3836 -93.8805 -76.4836 -2.1390 1.6183 -13.2853

JOB |

Energies

Energy Value Units
SCF Done: -1191.11870836 Eh
Zero-point correction 0.378049 Eh
Thermal correction to Energy 0.399514 Eh
Thermal correction to Enthalpy 0.400458 Eh
Thermal correction to Gibbs Free Energy 0.328589 Eh
Sum of electronic and zero-point Energies -1190.740659 Eh
Sum of electronic and thermal Energies -1190.719194 Eh
Sum of electronic and thermal Enthalpies -1190.718250 Eh
Sum of electronic and thermal Free Energies -1190.790119 Eh

Spin

S^2

S**2 before annihilation = 2.0540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1995 1.3406 -1.5191 2.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3836 -93.8805 -76.4836 -2.1390 1.6183 -13.2853

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