GENERAL INFO

Title: Radical_Zr-Oxyl
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1179
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: O19W5Zr
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: -1816.63387858 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1956 3.8593 2.8052 5.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.4623 -323.0208 -335.4408 8.1920 -1.8882 -8.9228

JOB |

Energies

Energy Value Units
SCF Done: -1816.63387858 Eh
Zero-point correction 0.066034 Eh
Thermal correction to Energy 0.093667 Eh
Thermal correction to Enthalpy 0.094611 Eh
Thermal correction to Gibbs Free Energy 0.009931 Eh
Sum of electronic and zero-point Energies -1816.567844 Eh
Sum of electronic and thermal Energies -1816.540212 Eh
Sum of electronic and thermal Enthalpies -1816.539268 Eh
Sum of electronic and thermal Free Energies -1816.623947 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1956 3.8593 2.8052 5.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.4624 -323.0207 -335.4408 8.1921 -1.8882 -8.9228

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