GENERAL INFO

Title: /TBHP/12-hydride-shift TSpI-Hp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314227
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: -1392.14856751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9992 1.6534 2.1394 4.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4799 -129.0966 -170.1373 6.0886 3.9669 14.9867

JOB |

Energies

Energy Value Units
SCF Done: -1392.14856751 Eh
Zero-point correction 0.447769 Eh
Thermal correction to Energy 0.474649 Eh
Thermal correction to Enthalpy 0.475594 Eh
Thermal correction to Gibbs Free Energy 0.389139 Eh
Sum of electronic and zero-point Energies -1391.700798 Eh
Sum of electronic and thermal Energies -1391.673918 Eh
Sum of electronic and thermal Enthalpies -1391.672974 Eh
Sum of electronic and thermal Free Energies -1391.759428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9992 1.6534 2.1395 4.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4800 -129.0966 -170.1373 6.0886 3.9669 14.9867

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