GENERAL INFO

Title: /pKa_prediction_attempts/cluster_A_6-311++G2d2p/protonated_fullsol PROT-Reac_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478683
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C13H37MgO22P3K
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -3998.89685160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1063.2681 -565.3286 -1148.7311 1664.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-78802.8400 -22542.9388 -91923.5296 -41711.5237 -84789.0576 -44991.1045

JOB |

Energies

Energy Value Units
SCF Done: -3998.89685160 Eh
Zero-point correction 0.464997 Eh
Thermal correction to Energy 0.507398 Eh
Thermal correction to Enthalpy 0.508343 Eh
Thermal correction to Gibbs Free Energy 0.391772 Eh
Sum of electronic and zero-point Energies -3998.431854 Eh
Sum of electronic and thermal Energies -3998.389453 Eh
Sum of electronic and thermal Enthalpies -3998.388509 Eh
Sum of electronic and thermal Free Energies -3998.505079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1063.2681 -565.3286 -1148.7311 1664.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-78802.8416 -22542.9388 -91923.5289 -41711.5244 -84789.0582 -44991.1044

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