GENERAL INFO

Title: /H2O2/12-hydride-shift H’RR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314261
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: -1234.93755416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4292 3.6649 0.4360 5.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7096 -100.7827 -156.9897 4.8859 4.2067 3.4842

JOB |

Energies

Energy Value Units
SCF Done: -1234.93755416 Eh
Zero-point correction 0.337598 Eh
Thermal correction to Energy 0.359225 Eh
Thermal correction to Enthalpy 0.360169 Eh
Thermal correction to Gibbs Free Energy 0.285083 Eh
Sum of electronic and zero-point Energies -1234.599957 Eh
Sum of electronic and thermal Energies -1234.578329 Eh
Sum of electronic and thermal Enthalpies -1234.577385 Eh
Sum of electronic and thermal Free Energies -1234.652471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4292 3.6649 0.4360 5.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7096 -100.7827 -156.9897 4.8859 4.2067 3.4842

Report data Creative Commons License
This HTML file Creative Commons License