GENERAL INFO

Title: /cluster_B/protonated PROT-Reac-from-PROT-TS1-irc_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451291
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: -2932.56335284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5144 13.2031 8.9611 16.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.9723 -304.9374 -344.1533 -18.8823 40.8694 26.1187

JOB |

Energies

Energy Value Units
SCF Done: -2932.56335284 Eh
Zero-point correction 0.268334 Eh
Thermal correction to Energy 0.301067 Eh
Thermal correction to Enthalpy 0.302012 Eh
Thermal correction to Gibbs Free Energy 0.202647 Eh
Sum of electronic and zero-point Energies -2932.295019 Eh
Sum of electronic and thermal Energies -2932.262285 Eh
Sum of electronic and thermal Enthalpies -2932.261341 Eh
Sum of electronic and thermal Free Energies -2932.360706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5144 13.2031 8.9611 16.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.9723 -304.9374 -344.1533 -18.8824 40.8694 26.1187

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