GENERAL INFO

Title: /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319865
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: H38HfO19
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 4 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1499.99123310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1336 -0.1689 8.2001 8.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.9069 -20.9713 -60.5882 11.9062 4.1123 26.0647

JOB |

Energies

Energy Value Units
SCF Done: -1499.99123310 Eh
Zero-point correction 0.462260 Eh
Thermal correction to Energy 0.507699 Eh
Thermal correction to Enthalpy 0.508643 Eh
Thermal correction to Gibbs Free Energy 0.390693 Eh
Sum of electronic and zero-point Energies -1499.528974 Eh
Sum of electronic and thermal Energies -1499.483534 Eh
Sum of electronic and thermal Enthalpies -1499.482590 Eh
Sum of electronic and thermal Free Energies -1499.600540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1336 -0.1689 8.2001 8.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.9069 -20.9713 -60.5882 11.9062 4.1123 26.0647

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