GENERAL INFO

Title: B_
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1186
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: HO20W5Zr
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: -3 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: -1892.45382336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4823 -3.0289 5.4321 7.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.2332 -356.0079 -333.1848 -15.4109 -2.5730 1.9755

JOB |

Energies

Energy Value Units
SCF Done: -1892.45382335 Eh
Zero-point correction 0.080640 Eh
Thermal correction to Energy 0.110044 Eh
Thermal correction to Enthalpy 0.110988 Eh
Thermal correction to Gibbs Free Energy 0.023549 Eh
Sum of electronic and zero-point Energies -1892.373184 Eh
Sum of electronic and thermal Energies -1892.343779 Eh
Sum of electronic and thermal Enthalpies -1892.342835 Eh
Sum of electronic and thermal Free Energies -1892.430274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4823 -3.0289 5.4321 7.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.2333 -356.0079 -333.1848 -15.4108 -2.5730 1.9755

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