GENERAL INFO

Title: /H2O2/12-hydride-shift TSH-JRS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314250
Program: Gaussian 16 ES64L-G16RevA.03
Author: Mu, Manting
Formula: C20H17N2O3Pd
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1234.91294426 Eh
Zero-point correction 0.332297 Eh
Thermal correction to Energy 0.353666 Eh
Thermal correction to Enthalpy 0.354610 Eh
Thermal correction to Gibbs Free Energy 0.280258 Eh
Sum of electronic and zero-point Energies -1234.580647 Eh
Sum of electronic and thermal Energies -1234.559278 Eh
Sum of electronic and thermal Enthalpies -1234.558334 Eh
Sum of electronic and thermal Free Energies -1234.632687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9135 0.9554 0.5302 7.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1083 -91.1349 -145.4232 13.6325 6.4413 10.9009

JOB |

Energies

Energy Value Units
SCF Done: -1234.91294426 Eh
Zero-point correction 0.332297 Eh
Thermal correction to Energy 0.353666 Eh
Thermal correction to Enthalpy 0.354610 Eh
Thermal correction to Gibbs Free Energy 0.280258 Eh
Sum of electronic and zero-point Energies -1234.580647 Eh
Sum of electronic and thermal Energies -1234.559278 Eh
Sum of electronic and thermal Enthalpies -1234.558334 Eh
Sum of electronic and thermal Free Energies -1234.632687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9135 0.9554 0.5302 7.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1083 -91.1349 -145.4232 13.6325 6.4413 10.9009

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