GENERAL INFO

Title: /cluster_B/protonated PROT-Prod-from-PROT-TS2-irc_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451290
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: -2932.50899092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5044 -1.0151 18.9984 20.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.6658 -277.0399 -341.6421 -2.6706 45.6270 11.5957

JOB |

Energies

Energy Value Units
SCF Done: -2932.50899092 Eh
Zero-point correction 0.270491 Eh
Thermal correction to Energy 0.302846 Eh
Thermal correction to Enthalpy 0.303790 Eh
Thermal correction to Gibbs Free Energy 0.205434 Eh
Sum of electronic and zero-point Energies -2932.238500 Eh
Sum of electronic and thermal Energies -2932.206145 Eh
Sum of electronic and thermal Enthalpies -2932.205201 Eh
Sum of electronic and thermal Free Energies -2932.303557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5044 -1.0151 18.9984 20.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.6658 -277.0399 -341.6421 -2.6706 45.6269 11.5958

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