GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319784
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H23NO6Pd
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: -1294.79440795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7013 -0.9817 -1.9191 2.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9175 -158.9934 -154.4659 4.1596 -10.6622 -6.0319

JOB |

Energies

Energy Value Units
SCF Done: -1294.79440795 Eh
Zero-point correction 0.379723 Eh
Thermal correction to Energy 0.406119 Eh
Thermal correction to Enthalpy 0.407063 Eh
Thermal correction to Gibbs Free Energy 0.322075 Eh
Sum of electronic and zero-point Energies -1294.414685 Eh
Sum of electronic and thermal Energies -1294.388289 Eh
Sum of electronic and thermal Enthalpies -1294.387345 Eh
Sum of electronic and thermal Free Energies -1294.472333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7013 -0.9817 -1.9191 2.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9175 -158.9934 -154.4659 4.1596 -10.6622 -6.0319

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