GENERAL INFO

Title: /5Fe/E_h2o_O_V 5Fe_h2o_o-V
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194509
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: 3 4

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: -1190.45281024 Eh

Spin

S^2

S**2 before annihilation = 3.8168

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2373 0.9698 -0.1804 1.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9760 -96.0421 -77.3460 1.3854 -2.7317 -17.4618

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Energies

Energy Value Units
SCF Done: -1190.45281024 Eh
Zero-point correction 0.366660 Eh
Thermal correction to Energy 0.387577 Eh
Thermal correction to Enthalpy 0.388522 Eh
Thermal correction to Gibbs Free Energy 0.317070 Eh
Sum of electronic and zero-point Energies -1190.086150 Eh
Sum of electronic and thermal Energies -1190.065233 Eh
Sum of electronic and thermal Enthalpies -1190.064289 Eh
Sum of electronic and thermal Free Energies -1190.135740 Eh

Spin

S^2

S**2 before annihilation = 3.8168

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2373 0.9698 -0.1804 1.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9760 -96.0421 -77.3460 1.3854 -2.7317 -17.4618

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