GENERAL INFO

Title: PW12-2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215539
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: O40PW12
Calculation type: Geometry optimization Structure
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -5 3

Full point group
Full point group C1 NOp 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: -4166.87664205 Eh
Zero-point correction 0.152696 Eh
Thermal correction to Energy 0.210837 Eh
Thermal correction to Enthalpy 0.211781 Eh
Thermal correction to Gibbs Free Energy 0.068014 Eh
Sum of electronic and zero-point Energies -4166.723946 Eh
Sum of electronic and thermal Energies -4166.665805 Eh
Sum of electronic and thermal Enthalpies -4166.664861 Eh
Sum of electronic and thermal Free Energies -4166.808628 Eh

Spin

S^2

S**2 before annihilation = 2.0103

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0184 0.4167 -0.0151 0.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-736.2398 -737.3191 -741.3370 -0.0275 -2.4387 -0.0360

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