GENERAL INFO

Title: /pKa_prediction_attempts/cluster_C_6-311++G2d2p/deprotonated_fullsol Reac_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478708
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C13H36MgO22P3K
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -4 1

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

JOB |

Energies

Energy Value Units
SCF Done: -3998.40349921 Eh
Zero-point correction 0.452198 Eh
Thermal correction to Energy 0.492832 Eh
Thermal correction to Enthalpy 0.493776 Eh
Thermal correction to Gibbs Free Energy 0.382759 Eh
Sum of electronic and zero-point Energies -3997.951301 Eh
Sum of electronic and thermal Energies -3997.910667 Eh
Sum of electronic and thermal Enthalpies -3997.909723 Eh
Sum of electronic and thermal Free Energies -3998.020740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2434.0151 -1134.2506 -2327.9828 3553.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-308769.1652 -67465.6969 -282521.9458 -143618.8914 -294879.9979 -137565.2926

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