GENERAL INFO

Title: Fe4-SK-O-OH2_TS1B-7_20
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/709
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H4Fe4O71P2W18
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -7 20

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -7076.15567806 Eh

Spin

S^2

S**2 before annihilation = 99.9575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3629 -1.9709 -1.7054 4.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-1717.5249 -1239.6909 -1293.3757 1.3594 4.0464 3.1377

JOB |

Energies

Energy Value Units
SCF Done: -7076.15567806 Eh
Zero-point correction 0.304607 Eh
Thermal correction to Energy 0.415389 Eh
Thermal correction to Enthalpy 0.416334 Eh
Thermal correction to Gibbs Free Energy 0.167684 Eh
Sum of electronic and zero-point Energies -7075.851071 Eh
Sum of electronic and thermal Energies -7075.740289 Eh
Sum of electronic and thermal Enthalpies -7075.739345 Eh
Sum of electronic and thermal Free Energies -7075.987994 Eh

Spin

S^2

S**2 before annihilation = 99.9575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3629 -1.9709 -1.7054 4.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-1717.5249 -1239.6909 -1293.3757 1.3594 4.0464 3.1377

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