GENERAL INFO

Title: /cluster_C/protonated PROT-Prod-from-PROT-TS2-irc_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451306
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: -2932.56528058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0642 4.0635 18.3975 21.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6858 -334.1813 -372.3577 0.8317 0.7183 -83.0939

JOB |

Energies

Energy Value Units
SCF Done: -2932.56528058 Eh
Zero-point correction 0.270504 Eh
Thermal correction to Energy 0.302352 Eh
Thermal correction to Enthalpy 0.303296 Eh
Thermal correction to Gibbs Free Energy 0.206060 Eh
Sum of electronic and zero-point Energies -2932.294777 Eh
Sum of electronic and thermal Energies -2932.262929 Eh
Sum of electronic and thermal Enthalpies -2932.261984 Eh
Sum of electronic and thermal Free Energies -2932.359221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0642 4.0635 18.3975 21.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6858 -334.1813 -372.3576 0.8317 0.7183 -83.0939

Report data Creative Commons License
This HTML file Creative Commons License