GENERAL INFO

Title: /cluster_A/protonated PROT-TS1_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451284
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C7H19MgO19P3
Calculation type: Geometry optimization TS
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: -2932.51546556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1404.0176 -745.8524 -1557.9631 2225.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-102885.5990 -29296.8884 -126671.6597 -54469.3329 -113864.5967 -60431.5889

JOB |

Energies

Energy Value Units
SCF Done: -2932.51546556 Eh
Zero-point correction 0.267605 Eh
Thermal correction to Energy 0.300319 Eh
Thermal correction to Enthalpy 0.301263 Eh
Thermal correction to Gibbs Free Energy 0.201744 Eh
Sum of electronic and zero-point Energies -2932.247861 Eh
Sum of electronic and thermal Energies -2932.215147 Eh
Sum of electronic and thermal Enthalpies -2932.214203 Eh
Sum of electronic and thermal Free Energies -2932.313722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1404.0176 -745.8524 -1557.9631 2225.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-102885.5986 -29296.8896 -126671.6601 -54469.3338 -113864.5967 -60431.5902

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