GENERAL INFO

Title: /H2O2/12-hydride-shift J
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314247
Program: Gaussian 16 ES64L-G16RevA.03
Author: Mu, Manting
Formula: C20H17N2O3Pd
Calculation type: Geometry optimization Minimum
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: -1235.02645833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0887 -5.5354 2.5302 10.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6825 -118.8057 -161.9649 -24.3334 -2.6972 7.0727

JOB |

Energies

Energy Value Units
SCF Done: -1235.02645833 Eh
Zero-point correction 0.335788 Eh
Thermal correction to Energy 0.358032 Eh
Thermal correction to Enthalpy 0.358976 Eh
Thermal correction to Gibbs Free Energy 0.282343 Eh
Sum of electronic and zero-point Energies -1234.690670 Eh
Sum of electronic and thermal Energies -1234.668426 Eh
Sum of electronic and thermal Enthalpies -1234.667482 Eh
Sum of electronic and thermal Free Energies -1234.744116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0887 -5.5354 2.5302 10.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6825 -118.8057 -161.9649 -24.3334 -2.6972 7.0727

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