GENERAL INFO

Title: TS2_AA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319659
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: -1294.76168182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0247 2.4161 -2.2458 6.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2431 -152.2010 -150.8234 -3.0938 5.8138 7.0120

JOB |

Energies

Energy Value Units
SCF Done: -1294.76168182 Eh
Zero-point correction 0.379415 Eh
Thermal correction to Energy 0.405940 Eh
Thermal correction to Enthalpy 0.406885 Eh
Thermal correction to Gibbs Free Energy 0.321367 Eh
Sum of electronic and zero-point Energies -1294.382267 Eh
Sum of electronic and thermal Energies -1294.355741 Eh
Sum of electronic and thermal Enthalpies -1294.354797 Eh
Sum of electronic and thermal Free Energies -1294.440315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0247 2.4161 -2.2458 6.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2432 -152.2010 -150.8234 -3.0938 5.8137 7.0119

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