GENERAL INFO

Title: TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319780
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C21H22N2O2Pd
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: -1200.39889345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8177 0.6411 -2.3801 11.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7598 -141.1232 -164.4596 39.7352 5.1444 -3.0720

JOB |

Energies

Energy Value Units
SCF Done: -1200.39889345 Eh
Zero-point correction 0.381332 Eh
Thermal correction to Energy 0.406680 Eh
Thermal correction to Enthalpy 0.407624 Eh
Thermal correction to Gibbs Free Energy 0.325628 Eh
Sum of electronic and zero-point Energies -1200.017561 Eh
Sum of electronic and thermal Energies -1199.992213 Eh
Sum of electronic and thermal Enthalpies -1199.991269 Eh
Sum of electronic and thermal Free Energies -1200.073265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8177 0.6411 -2.3801 11.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7598 -141.1232 -164.4596 39.7352 5.1444 -3.0720

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