GENERAL INFO

Title: /pKa_prediction_attempts/cluster_A_6-311++G2d2p/deprotonated_fullsol Reac_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478685
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C13H36MgO22P3K
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: -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: -3998.42093358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1394.8881 -747.0095 -1517.7934 2192.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-101714.6517 -29453.9584 -120296.4994 -54270.3074 -110284.6355 -58957.1800

JOB |

Energies

Energy Value Units
SCF Done: -3998.42093358 Eh
Zero-point correction 0.452051 Eh
Thermal correction to Energy 0.494655 Eh
Thermal correction to Enthalpy 0.495599 Eh
Thermal correction to Gibbs Free Energy 0.376496 Eh
Sum of electronic and zero-point Energies -3997.968883 Eh
Sum of electronic and thermal Energies -3997.926279 Eh
Sum of electronic and thermal Enthalpies -3997.925335 Eh
Sum of electronic and thermal Free Energies -3998.044438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1394.8881 -747.0094 -1517.7934 2192.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-101714.6515 -29453.9579 -120296.4990 -54270.3068 -110284.6353 -58957.1794

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