GENERAL INFO

Title: Fe4-SK-OH_-5_21
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/724
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H3Fe4O70P2W18
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: -5 21

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: -6999.93848952 Eh

Spin

S^2

S**2 before annihilation = 110.1332

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1807 -3.2414 0.0513 3.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-1497.8890 -1159.5312 -1192.7912 13.6214 -1.3251 21.5511

JOB |

Energies

Energy Value Units
SCF Done: -6999.93848952 Eh
Zero-point correction 0.291227 Eh
Thermal correction to Energy 0.401458 Eh
Thermal correction to Enthalpy 0.402402 Eh
Thermal correction to Gibbs Free Energy 0.155159 Eh
Sum of electronic and zero-point Energies -6999.647262 Eh
Sum of electronic and thermal Energies -6999.537032 Eh
Sum of electronic and thermal Enthalpies -6999.536088 Eh
Sum of electronic and thermal Free Energies -6999.783331 Eh

Spin

S^2

S**2 before annihilation = 110.1332

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1807 -3.2414 0.0513 3.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-1497.8888 -1159.5311 -1192.7910 13.6214 -1.3251 21.5512

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