GENERAL INFO

Title: /TBHP/12-hydride-shift TSHbp-Hb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314225
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: -1392.15597639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1189 4.6439 0.6630 6.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9531 -125.6169 -169.2622 0.8293 12.7866 14.1892

JOB |

Energies

Energy Value Units
SCF Done: -1392.15597639 Eh
Zero-point correction 0.448984 Eh
Thermal correction to Energy 0.475610 Eh
Thermal correction to Enthalpy 0.476554 Eh
Thermal correction to Gibbs Free Energy 0.390025 Eh
Sum of electronic and zero-point Energies -1391.706992 Eh
Sum of electronic and thermal Energies -1391.680366 Eh
Sum of electronic and thermal Enthalpies -1391.679422 Eh
Sum of electronic and thermal Free Energies -1391.765951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1189 4.6439 0.6630 6.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9530 -125.6169 -169.2622 0.8293 12.7866 14.1892

Report data Creative Commons License
This HTML file Creative Commons License