GENERAL INFO

Title: /cluster_B/protonated PROT-TS2_ener_opt_freq_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451295
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C7H19MgO19P3
Calculation type: Geometry optimization TS
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: -2932.50650082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1016.9952 -1288.7674 -1173.6224 2018.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-54177.7825 -86724.2292 -72023.4150 -68220.5119 -62079.1950 -78711.8809

JOB |

Energies

Energy Value Units
SCF Done: -2932.50650082 Eh
Zero-point correction 0.266593 Eh
Thermal correction to Energy 0.298584 Eh
Thermal correction to Enthalpy 0.299529 Eh
Thermal correction to Gibbs Free Energy 0.202316 Eh
Sum of electronic and zero-point Energies -2932.239907 Eh
Sum of electronic and thermal Energies -2932.207916 Eh
Sum of electronic and thermal Enthalpies -2932.206972 Eh
Sum of electronic and thermal Free Energies -2932.304185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1016.9952 -1288.7674 -1173.6224 2018.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-54177.7821 -86724.2291 -72023.4152 -68220.5116 -62079.1949 -78711.8810

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