GENERAL INFO

Title: G
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1164
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: H2O40W10Zr2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -6 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -3784.93712550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-189.6741 -361.7960 -1.2849 408.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-2190.8668 -5240.1128 -962.1435 -2307.7558 259.9902 -100.7886

JOB |

Energies

Energy Value Units
SCF Done: -3784.93712549 Eh
Zero-point correction 0.165164 Eh
Thermal correction to Energy 0.224285 Eh
Thermal correction to Enthalpy 0.225229 Eh
Thermal correction to Gibbs Free Energy 0.076099 Eh
Sum of electronic and zero-point Energies -3784.771961 Eh
Sum of electronic and thermal Energies -3784.712841 Eh
Sum of electronic and thermal Enthalpies -3784.711896 Eh
Sum of electronic and thermal Free Energies -3784.861027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-189.6741 -361.7960 -1.2849 408.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-2190.8664 -5240.1126 -962.1434 -2307.7556 259.9902 -100.7885

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