GENERAL INFO

Title: /TBHP/12-hydride-shift TSpH-J
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314223
Program: Gaussian 16 ES64L-G16RevB.01
Author: Mu, Manting
Formula: C24H25N2O3Pd
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: -1392.13662000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1690 3.4821 2.1135 8.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2953 -136.7397 -153.4553 -11.5938 -3.2860 24.5495

JOB |

Energies

Energy Value Units
SCF Done: -1392.13662000 Eh
Zero-point correction 0.444789 Eh
Thermal correction to Energy 0.471793 Eh
Thermal correction to Enthalpy 0.472737 Eh
Thermal correction to Gibbs Free Energy 0.386390 Eh
Sum of electronic and zero-point Energies -1391.691831 Eh
Sum of electronic and thermal Energies -1391.664827 Eh
Sum of electronic and thermal Enthalpies -1391.663883 Eh
Sum of electronic and thermal Free Energies -1391.750230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1690 3.4821 2.1135 8.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2953 -136.7397 -153.4553 -11.5938 -3.2860 24.5495

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