GENERAL INFO

Title: bs1Fe4-SK-O-OH2_TS2-7_20
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/698
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H6Fe4O72P2W18
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: -7151.96746490 Eh

Spin

S^2

S**2 before annihilation = 99.9520

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3076 -0.3080 -0.6273 8.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-1778.3188 -1270.0682 -1333.3723 57.6188 -0.4571 -5.1506

JOB |

Energies

Energy Value Units
SCF Done: -7151.96746490 Eh
Zero-point correction 0.329356 Eh
Thermal correction to Energy 0.442586 Eh
Thermal correction to Enthalpy 0.443531 Eh
Thermal correction to Gibbs Free Energy 0.190653 Eh
Sum of electronic and zero-point Energies -7151.638109 Eh
Sum of electronic and thermal Energies -7151.524879 Eh
Sum of electronic and thermal Enthalpies -7151.523934 Eh
Sum of electronic and thermal Free Energies -7151.776812 Eh

Spin

S^2

S**2 before annihilation = 99.9520

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3076 -0.3080 -0.6273 8.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-1778.3186 -1270.0680 -1333.3722 57.6188 -0.4571 -5.1506

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