GENERAL INFO

Title: PW12-1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215540
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: O40PW12
Calculation type: Single point Structure
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -4 2

JOB |

Energies

Energy Value Units
SCF Done: -4166.75946829 Eh
Zero-point correction 0.153751 Eh
Thermal correction to Energy 0.211683 Eh
Thermal correction to Enthalpy 0.212627 Eh
Thermal correction to Gibbs Free Energy 0.069148 Eh
Sum of electronic and zero-point Energies -4166.605718 Eh
Sum of electronic and thermal Energies -4166.547786 Eh
Sum of electronic and thermal Enthalpies -4166.546841 Eh
Sum of electronic and thermal Free Energies -4166.690321 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8683 -0.0068 -0.3047 0.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-698.2813 -698.0749 -701.6173 -0.0122 -0.9488 -0.0541

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