GENERAL INFO

Title: /H2O2/proton-shuttle one-water-assisted-proton-shuttle
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314235
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C20H19N2O4Pd
Calculation type: Geometry optimization TS
Method(s): UwB97XD - 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: -1311.34004741 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6418 0.5774 1.1481 2.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6664 -100.2526 -155.1801 -24.2000 15.9759 -14.2276

JOB |

Energies

Energy Value Units
SCF Done: -1311.34004741 Eh
Zero-point correction 0.355407 Eh
Thermal correction to Energy 0.379875 Eh
Thermal correction to Enthalpy 0.380819 Eh
Thermal correction to Gibbs Free Energy 0.298895 Eh
Sum of electronic and zero-point Energies -1310.984640 Eh
Sum of electronic and thermal Energies -1310.960173 Eh
Sum of electronic and thermal Enthalpies -1310.959228 Eh
Sum of electronic and thermal Free Energies -1311.041152 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6418 0.5774 1.1481 2.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6664 -100.2526 -155.1801 -24.1999 15.9759 -14.2276

Report data Creative Commons License
This HTML file Creative Commons License