GENERAL INFO

Title: /TBHP/proton-shuttle-intra enolp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314218
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: -1392.25704268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6704 5.1229 2.5353 8.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3960 -139.0808 -164.2266 15.9615 8.2063 12.1736

JOB |

Energies

Energy Value Units
SCF Done: -1392.25704268 Eh
Zero-point correction 0.448933 Eh
Thermal correction to Energy 0.476420 Eh
Thermal correction to Enthalpy 0.477365 Eh
Thermal correction to Gibbs Free Energy 0.391039 Eh
Sum of electronic and zero-point Energies -1391.808110 Eh
Sum of electronic and thermal Energies -1391.780622 Eh
Sum of electronic and thermal Enthalpies -1391.779678 Eh
Sum of electronic and thermal Free Energies -1391.866004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6704 5.1229 2.5353 8.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3960 -139.0808 -164.2266 15.9616 8.2063 12.1736

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