GENERAL INFO

Title: bs1Fe4-SK-OH2_-6_21
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/706
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H4Fe4O70P2W18
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: -6 21

Full point group
Full point group C2H NOp 4

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: -7000.22662587 Eh

Spin

S^2

S**2 before annihilation = 110.0409

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-1212.2663 -1669.2521 -1282.3413 -24.6889 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -7000.22662587 Eh
Zero-point correction 0.303080 Eh
Thermal correction to Energy 0.413087 Eh
Thermal correction to Enthalpy 0.414031 Eh
Thermal correction to Gibbs Free Energy 0.168986 Eh
Sum of electronic and zero-point Energies -6999.923546 Eh
Sum of electronic and thermal Energies -6999.813539 Eh
Sum of electronic and thermal Enthalpies -6999.812595 Eh
Sum of electronic and thermal Free Energies -7000.057640 Eh

Spin

S^2

S**2 before annihilation = 110.0409

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-1212.2659 -1669.2516 -1282.3408 -24.6888 -0.0000 -0.0000

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