GENERAL INFO

Title: /cluster_C/protonated PROT-Int1-from-PROT-TS1-irc_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451303
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: -2932.53123933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6777 3.9981 16.2905 19.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.2392 -345.2504 -357.5832 3.7827 3.4013 -84.9266

JOB |

Energies

Energy Value Units
SCF Done: -2932.53123933 Eh
Zero-point correction 0.270576 Eh
Thermal correction to Energy 0.302718 Eh
Thermal correction to Enthalpy 0.303662 Eh
Thermal correction to Gibbs Free Energy 0.205442 Eh
Sum of electronic and zero-point Energies -2932.260664 Eh
Sum of electronic and thermal Energies -2932.228521 Eh
Sum of electronic and thermal Enthalpies -2932.227577 Eh
Sum of electronic and thermal Free Energies -2932.325798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6777 3.9981 16.2906 19.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.2391 -345.2504 -357.5831 3.7827 3.4013 -84.9266

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