GENERAL INFO

Title: Rad_D
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1178
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: O20W5Zr
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: -3 2

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: -1891.83168926 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0514 3.9788 3.9333 5.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.3467 -324.1002 -339.5425 -1.8950 -0.5202 -5.2059

JOB |

Energies

Energy Value Units
SCF Done: -1891.83168926 Eh
Zero-point correction 0.069914 Eh
Thermal correction to Energy 0.098570 Eh
Thermal correction to Enthalpy 0.099515 Eh
Thermal correction to Gibbs Free Energy 0.013118 Eh
Sum of electronic and zero-point Energies -1891.761775 Eh
Sum of electronic and thermal Energies -1891.733119 Eh
Sum of electronic and thermal Enthalpies -1891.732175 Eh
Sum of electronic and thermal Free Energies -1891.818572 Eh

Spin

S^2

S**2 before annihilation = 0.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0514 3.9788 3.9333 5.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.3467 -324.1002 -339.5425 -1.8950 -0.5202 -5.2059

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