GENERAL INFO

Title: /cluster_A/deprotonated Prod-from-TS1-irc_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451273
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C7H18MgO19P3
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: -5 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: -2931.95157434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1740.5662 -918.1587 -1924.2788 2752.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-126495.1714 -35514.8972 -154624.5325 -66532.7332 -139544.4551 -73513.9139

JOB |

Energies

Energy Value Units
SCF Done: -2931.95157434 Eh
Zero-point correction 0.255691 Eh
Thermal correction to Energy 0.288788 Eh
Thermal correction to Enthalpy 0.289732 Eh
Thermal correction to Gibbs Free Energy 0.187624 Eh
Sum of electronic and zero-point Energies -2931.695884 Eh
Sum of electronic and thermal Energies -2931.662786 Eh
Sum of electronic and thermal Enthalpies -2931.661842 Eh
Sum of electronic and thermal Free Energies -2931.763950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1740.5662 -918.1587 -1924.2788 2752.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-126495.1720 -35514.8971 -154624.5334 -66532.7333 -139544.4559 -73513.9139

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