GENERAL INFO

Title: /pKa_prediction_attempts/cluster_B_6-311++G2d2p/protonated_fullsol PROT-Reac_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478694
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C13H37MgO22P3K
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: -3 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: -3998.89308025 Eh
Zero-point correction 0.463669 Eh
Thermal correction to Energy 0.504416 Eh
Thermal correction to Enthalpy 0.505360 Eh
Thermal correction to Gibbs Free Energy 0.394768 Eh
Sum of electronic and zero-point Energies -3998.429411 Eh
Sum of electronic and thermal Energies -3998.388665 Eh
Sum of electronic and thermal Enthalpies -3998.387721 Eh
Sum of electronic and thermal Free Energies -3998.498312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1521.8062 -1915.4976 -1790.0363 3031.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-161092.3434 -254998.4221 -222714.4887 -202301.4204 -188966.9049 -237917.7398

Report data Creative Commons License
This HTML file Creative Commons License