GENERAL INFO

Title: /pKa_prediction_attempts/cluster_B_6-311++G2d2p/protonated_fullsol PROT-Reac_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478695
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: -3998.90144699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1523.1683 -1915.4231 -1792.6570 3033.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-161374.4375 -254954.9443 -223366.4216 -202471.5046 -189411.6820 -238258.9833

JOB |

Energies

Energy Value Units
SCF Done: -3998.90144699 Eh
Zero-point correction 0.464072 Eh
Thermal correction to Energy 0.506777 Eh
Thermal correction to Enthalpy 0.507721 Eh
Thermal correction to Gibbs Free Energy 0.389969 Eh
Sum of electronic and zero-point Energies -3998.437375 Eh
Sum of electronic and thermal Energies -3998.394670 Eh
Sum of electronic and thermal Enthalpies -3998.393726 Eh
Sum of electronic and thermal Free Energies -3998.511478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1523.1683 -1915.4231 -1792.6570 3033.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-161374.4373 -254954.9440 -223366.4217 -202471.5043 -189411.6819 -238258.9832

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