GENERAL INFO

Title: /pKa_prediction_attempts/cluster_C_6-311++G2d2p/protonated_fullsol PROT-Reac_ener_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478706
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: -3998.88585160 Eh
Zero-point correction 0.465235 Eh
Thermal correction to Energy 0.505663 Eh
Thermal correction to Enthalpy 0.506607 Eh
Thermal correction to Gibbs Free Energy 0.397099 Eh
Sum of electronic and zero-point Energies -3998.420617 Eh
Sum of electronic and thermal Energies -3998.380189 Eh
Sum of electronic and thermal Enthalpies -3998.379245 Eh
Sum of electronic and thermal Free Energies -3998.488753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1838.0993 -828.9300 -1737.4843 2661.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-234831.6967 -48016.4841 -209902.9492 -105759.4127 -221619.3734 -100030.8698

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