GENERAL INFO

Title: /cluster_A/protonated PROT-Int1-from-PROT-TS1-irc_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451279
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: -2932.51803854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2101 -1.9902 -17.7207 20.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.3309 -355.6874 -344.4778 37.3940 -27.0351 51.4100

JOB |

Energies

Energy Value Units
SCF Done: -2932.51803854 Eh
Zero-point correction 0.268662 Eh
Thermal correction to Energy 0.301441 Eh
Thermal correction to Enthalpy 0.302385 Eh
Thermal correction to Gibbs Free Energy 0.203232 Eh
Sum of electronic and zero-point Energies -2932.249377 Eh
Sum of electronic and thermal Energies -2932.216597 Eh
Sum of electronic and thermal Enthalpies -2932.215653 Eh
Sum of electronic and thermal Free Energies -2932.314807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2101 -1.9902 -17.7207 20.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.3309 -355.6875 -344.4779 37.3941 -27.0351 51.4100

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