GENERAL INFO

Title: bs1Fe4-SK-OO_-7_20coord
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/700
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H2Fe4O71P2W18
Calculation type: Geometry optimization Minimum
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: -7074.27646388 Eh

Spin

S^2

S**2 before annihilation = 100.6961

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0968 -4.7301 -0.1531 5.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-1764.6481 -1277.3248 -1325.6268 -23.7615 -1.4368 -0.1794

JOB |

Energies

Energy Value Units
SCF Done: -7074.27646388 Eh
Zero-point correction 0.282063 Eh
Thermal correction to Energy 0.393526 Eh
Thermal correction to Enthalpy 0.394471 Eh
Thermal correction to Gibbs Free Energy 0.143994 Eh
Sum of electronic and zero-point Energies -7073.994401 Eh
Sum of electronic and thermal Energies -7073.882938 Eh
Sum of electronic and thermal Enthalpies -7073.881993 Eh
Sum of electronic and thermal Free Energies -7074.132470 Eh

Spin

S^2

S**2 before annihilation = 100.6961

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0968 -4.7301 -0.1531 5.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-1764.6481 -1277.3248 -1325.6268 -23.7614 -1.4368 -0.1794

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