GENERAL INFO

Title: /H2O2/12-hydride-shift TSI-H’SS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314262
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C20H17N2O3Pd
Calculation type: Geometry optimization TS
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: -1234.92231918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9878 1.0792 0.8827 2.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2479 -105.7876 -153.2705 -8.1054 -4.6013 3.3974

JOB |

Energies

Energy Value Units
SCF Done: -1234.92231918 Eh
Zero-point correction 0.334938 Eh
Thermal correction to Energy 0.356635 Eh
Thermal correction to Enthalpy 0.357579 Eh
Thermal correction to Gibbs Free Energy 0.281600 Eh
Sum of electronic and zero-point Energies -1234.587382 Eh
Sum of electronic and thermal Energies -1234.565684 Eh
Sum of electronic and thermal Enthalpies -1234.564740 Eh
Sum of electronic and thermal Free Energies -1234.640719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9878 1.0792 0.8827 2.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2479 -105.7876 -153.2705 -8.1054 -4.6013 3.3974

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