GENERAL INFO

Title: Rad_G
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1162
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: HO39W10Zr2
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: -6 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: -3709.15941900 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
-191.4840 -363.6410 1.4191 410.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-2222.4874 -5281.2031 -974.4880 -2343.8493 297.5758 -60.6954

JOB |

Energies

Energy Value Units
SCF Done: -3709.15941900 Eh
Zero-point correction 0.148837 Eh
Thermal correction to Energy 0.207279 Eh
Thermal correction to Enthalpy 0.208224 Eh
Thermal correction to Gibbs Free Energy 0.057615 Eh
Sum of electronic and zero-point Energies -3709.010582 Eh
Sum of electronic and thermal Energies -3708.952140 Eh
Sum of electronic and thermal Enthalpies -3708.951195 Eh
Sum of electronic and thermal Free Energies -3709.101804 Eh

Spin

S^2

S**2 before annihilation = 0.7552

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-191.4840 -363.6410 1.4191 410.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-2222.4874 -5281.2033 -974.4880 -2343.8494 297.5758 -60.6954

Report data Creative Commons License
This HTML file Creative Commons License