GENERAL INFO

Title: v10-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2350
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: -7 2

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: -2822.46931538 Eh

Spin

S^2

S**2 before annihilation = 0.8052

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0284 -0.0042 0.0641 0.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-475.1138 -512.4774 -624.9118 -1.2923 -3.9935 0.0677

JOB |

Energies

Energy Value Units
SCF Done: -2822.46931538 Eh
Zero-point correction 0.108654 Eh
Thermal correction to Energy 0.148418 Eh
Thermal correction to Enthalpy 0.149362 Eh
Thermal correction to Gibbs Free Energy 0.045289 Eh
Sum of electronic and zero-point Energies -2822.360661 Eh
Sum of electronic and thermal Energies -2822.320898 Eh
Sum of electronic and thermal Enthalpies -2822.319953 Eh
Sum of electronic and thermal Free Energies -2822.424026 Eh

Spin

S^2

S**2 before annihilation = 0.8052

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0284 -0.0042 0.0641 0.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-475.1138 -512.4773 -624.9118 -1.2922 -3.9935 0.0677

Report data Creative Commons License
This HTML file Creative Commons License