GENERAL INFO

Title: /H2O2/12-hydride-shift HRS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314254
Program: Gaussian 09 ES64L-G09RevE.01
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1234.94554692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3680 -2.4621 -2.2428 9.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8321 -104.1091 -155.4649 17.9429 -5.3158 6.7350

JOB |

Energies

Energy Value Units
SCF Done: -1234.94554692 Eh
Zero-point correction 0.338167 Eh
Thermal correction to Energy 0.359389 Eh
Thermal correction to Enthalpy 0.360333 Eh
Thermal correction to Gibbs Free Energy 0.286224 Eh
Sum of electronic and zero-point Energies -1234.607380 Eh
Sum of electronic and thermal Energies -1234.586158 Eh
Sum of electronic and thermal Enthalpies -1234.585214 Eh
Sum of electronic and thermal Free Energies -1234.659323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3680 -2.4621 -2.2428 9.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8322 -104.1091 -155.4649 17.9429 -5.3158 6.7350

Report data Creative Commons License
This HTML file Creative Commons License