GENERAL INFO

Title: /H2O2/12-hydride-shift TSH-JRR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314251
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: -1234.91171824 Eh
Zero-point correction 0.332367 Eh
Thermal correction to Energy 0.353709 Eh
Thermal correction to Enthalpy 0.354653 Eh
Thermal correction to Gibbs Free Energy 0.280460 Eh
Sum of electronic and zero-point Energies -1234.579351 Eh
Sum of electronic and thermal Energies -1234.558009 Eh
Sum of electronic and thermal Enthalpies -1234.557065 Eh
Sum of electronic and thermal Free Energies -1234.631259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7844 1.0204 3.7445 7.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4023 -89.9576 -155.2252 8.8403 0.6097 16.7396

JOB |

Energies

Energy Value Units
SCF Done: -1234.91171824 Eh
Zero-point correction 0.332367 Eh
Thermal correction to Energy 0.353709 Eh
Thermal correction to Enthalpy 0.354653 Eh
Thermal correction to Gibbs Free Energy 0.280460 Eh
Sum of electronic and zero-point Energies -1234.579351 Eh
Sum of electronic and thermal Energies -1234.558009 Eh
Sum of electronic and thermal Enthalpies -1234.557065 Eh
Sum of electronic and thermal Free Energies -1234.631259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7844 1.0204 3.7445 7.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4024 -89.9576 -155.2252 8.8403 0.6097 16.7396

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