GENERAL INFO

Title: /cluster_B/protonated PROT-Int1-from-PROT-TS2-irc_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451289
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: -2932.51174447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2283 1.5828 14.8155 19.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.9188 -275.2623 -346.7950 -15.1151 58.0468 17.8522

JOB |

Energies

Energy Value Units
SCF Done: -2932.51174447 Eh
Zero-point correction 0.270326 Eh
Thermal correction to Energy 0.302663 Eh
Thermal correction to Enthalpy 0.303607 Eh
Thermal correction to Gibbs Free Energy 0.206229 Eh
Sum of electronic and zero-point Energies -2932.241419 Eh
Sum of electronic and thermal Energies -2932.209081 Eh
Sum of electronic and thermal Enthalpies -2932.208137 Eh
Sum of electronic and thermal Free Energies -2932.305515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2283 1.5828 14.8155 19.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.9187 -275.2623 -346.7950 -15.1151 58.0468 17.8523

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