GENERAL INFO

Title: /pKa_prediction_attempts/cluster_C_6-311++G2d2p/protonated_fullsol PROT-Reac_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478707
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: -3998.89533367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1834.3023 -825.6624 -1738.9449 2659.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-233841.4828 -47649.0928 -210246.1190 -105116.1769 -221352.0429 -99715.7716

JOB |

Energies

Energy Value Units
SCF Done: -3998.89533367 Eh
Zero-point correction 0.465344 Eh
Thermal correction to Energy 0.507656 Eh
Thermal correction to Enthalpy 0.508601 Eh
Thermal correction to Gibbs Free Energy 0.392896 Eh
Sum of electronic and zero-point Energies -3998.429990 Eh
Sum of electronic and thermal Energies -3998.387677 Eh
Sum of electronic and thermal Enthalpies -3998.386733 Eh
Sum of electronic and thermal Free Energies -3998.502437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1834.3023 -825.6624 -1738.9449 2659.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-233841.4824 -47649.0922 -210246.1161 -105116.1761 -221352.0412 -99715.7702

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