GENERAL INFO

Title: /TBHP/proton-shuttle-intra HpOTf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314220
Program: Gaussian 16 ES64L-G16RevB.01
Author: Mu, Manting
Formula: C24H25N2O3Pd
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: -1392.25704274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6695 5.1226 2.5353 8.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3876 -139.0702 -164.2391 15.9720 8.2051 12.1680

JOB |

Energies

Energy Value Units
SCF Done: -1392.25704274 Eh
Zero-point correction 0.448936 Eh
Thermal correction to Energy 0.476422 Eh
Thermal correction to Enthalpy 0.477366 Eh
Thermal correction to Gibbs Free Energy 0.391056 Eh
Sum of electronic and zero-point Energies -1391.808107 Eh
Sum of electronic and thermal Energies -1391.780621 Eh
Sum of electronic and thermal Enthalpies -1391.779676 Eh
Sum of electronic and thermal Free Energies -1391.865987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6695 5.1226 2.5352 8.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3876 -139.0702 -164.2391 15.9720 8.2051 12.1680

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