GENERAL INFO

Title: /H2O2/proton-shuttle two-water-assisted-proton-shuttle
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314234
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C20H21N2O5Pd
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1387.76963773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8813 2.7209 2.0648 5.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9962 -106.3912 -166.9304 -6.1077 -3.6795 11.6938

JOB |

Energies

Energy Value Units
SCF Done: -1387.76963773 Eh
Zero-point correction 0.381437 Eh
Thermal correction to Energy 0.408383 Eh
Thermal correction to Enthalpy 0.409327 Eh
Thermal correction to Gibbs Free Energy 0.322269 Eh
Sum of electronic and zero-point Energies -1387.388201 Eh
Sum of electronic and thermal Energies -1387.361255 Eh
Sum of electronic and thermal Enthalpies -1387.360311 Eh
Sum of electronic and thermal Free Energies -1387.447369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8813 2.7209 2.0648 5.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9963 -106.3913 -166.9304 -6.1077 -3.6795 11.6938

Report data Creative Commons License
This HTML file Creative Commons License