GENERAL INFO

Title: /H2O2/proton-shuttle enol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314239
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C20H17N2O3Pd
Calculation type: Geometry optimization Minimum
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: -1235.04342618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7043 4.1244 3.9038 5.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9044 -125.4448 -145.4329 14.6990 16.4067 0.7943

JOB |

Energies

Energy Value Units
SCF Done: -1235.04342618 Eh
Zero-point correction 0.336604 Eh
Thermal correction to Energy 0.358701 Eh
Thermal correction to Enthalpy 0.359645 Eh
Thermal correction to Gibbs Free Energy 0.284809 Eh
Sum of electronic and zero-point Energies -1234.706822 Eh
Sum of electronic and thermal Energies -1234.684725 Eh
Sum of electronic and thermal Enthalpies -1234.683781 Eh
Sum of electronic and thermal Free Energies -1234.758617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7043 4.1244 3.9038 5.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9044 -125.4448 -145.4329 14.6990 16.4067 0.7943

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