GENERAL INFO

Title: TS2_ox_addition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319652
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H22N2O4Pd
Calculation type: Geometry optimization TS
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1198.49445343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4461 -2.1602 4.1585 7.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7983 -129.1931 -159.2994 -27.4290 -1.2691 -13.7828

JOB |

Energies

Energy Value Units
SCF Done: -1198.49445343 Eh
Zero-point correction 0.362529 Eh
Thermal correction to Energy 0.388618 Eh
Thermal correction to Enthalpy 0.389562 Eh
Thermal correction to Gibbs Free Energy 0.304615 Eh
Sum of electronic and zero-point Energies -1198.131924 Eh
Sum of electronic and thermal Energies -1198.105836 Eh
Sum of electronic and thermal Enthalpies -1198.104891 Eh
Sum of electronic and thermal Free Energies -1198.189838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4462 -2.1602 4.1585 7.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7982 -129.1931 -159.2994 -27.4290 -1.2691 -13.7828

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