GENERAL INFO

Title: /cluster_B_6-311++G2d2p/protonated PROT-Int1_ener_opt_freq_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471827
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= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3998.70886365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1534.8149 -1930.5448 -1783.3818 3043.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-163879.9342 -259003.2258 -221069.9766 -205652.9192 -189855.8279 -238901.6454

JOB |

Energies

Energy Value Units
SCF Done: -3998.70886365 Eh
Zero-point correction 0.464051 Eh
Thermal correction to Energy 0.507046 Eh
Thermal correction to Enthalpy 0.507990 Eh
Thermal correction to Gibbs Free Energy 0.389461 Eh
Sum of electronic and zero-point Energies -3998.244812 Eh
Sum of electronic and thermal Energies -3998.201817 Eh
Sum of electronic and thermal Enthalpies -3998.200873 Eh
Sum of electronic and thermal Free Energies -3998.319403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1534.8149 -1930.5447 -1783.3818 3043.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-163879.9371 -259003.2128 -221069.9813 -205652.9160 -189855.8316 -238901.6418

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