GENERAL INFO

Title: GD3Fe4H2O_6_21freq
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/757
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H4Fe4O70P2W18
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -7001.34847730 Eh
Zero-point correction 0.319504 Eh
Thermal correction to Energy 0.423871 Eh
Thermal correction to Enthalpy 0.424815 Eh
Thermal correction to Gibbs Free Energy 0.191610 Eh
Sum of electronic and zero-point Energies -7001.028974 Eh
Sum of electronic and thermal Energies -7000.924607 Eh
Sum of electronic and thermal Enthalpies -7000.923662 Eh
Sum of electronic and thermal Free Energies -7001.156867 Eh

Spin

S^2

S**2 before annihilation = 110.0391

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
-1183.0530 -1613.2031 -1247.1266 -21.0848 0.0000 0.0000

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