GENERAL INFO

Title: v10-2e-M2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2354
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: O28V10
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -8 3

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2822.55292997 Eh

Spin

S^2

S**2 before annihilation = 2.0179

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0106 -0.0067 -0.0009 0.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-500.7465 -548.0801 -668.5048 -2.9842 -0.3067 -0.0290

JOB |

Energies

Energy Value Units
SCF Done: -2822.55292997 Eh
Zero-point correction 0.104973 Eh
Thermal correction to Energy 0.146049 Eh
Thermal correction to Enthalpy 0.146994 Eh
Thermal correction to Gibbs Free Energy 0.038588 Eh
Sum of electronic and zero-point Energies -2822.447957 Eh
Sum of electronic and thermal Energies -2822.406881 Eh
Sum of electronic and thermal Enthalpies -2822.405936 Eh
Sum of electronic and thermal Free Energies -2822.514342 Eh

Spin

S^2

S**2 before annihilation = 2.0179

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0106 -0.0067 -0.0009 0.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-500.7465 -548.0802 -668.5049 -2.9842 -0.3067 -0.0290

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