GENERAL INFO

Title: /cluster_B/protonated PROT-Reac_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451292
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C7H19MgO19P3
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= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2932.56335021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2021.1615 -2560.7298 -2369.5337 4032.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-212951.6712 -341595.9904 -292576.6372 -269401.6402 -249229.1093 -315784.7764

JOB |

Energies

Energy Value Units
SCF Done: -2932.56335021 Eh
Zero-point correction 0.268333 Eh
Thermal correction to Energy 0.301067 Eh
Thermal correction to Enthalpy 0.302012 Eh
Thermal correction to Gibbs Free Energy 0.202646 Eh
Sum of electronic and zero-point Energies -2932.295017 Eh
Sum of electronic and thermal Energies -2932.262283 Eh
Sum of electronic and thermal Enthalpies -2932.261339 Eh
Sum of electronic and thermal Free Energies -2932.360705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2021.1614 -2560.7298 -2369.5337 4032.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-212951.6695 -341595.9860 -292576.6386 -269401.6374 -249229.1089 -315784.7751

Report data Creative Commons License
This HTML file Creative Commons License