GENERAL INFO

Title: TS_m_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319694
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C18H24N2O5Pd
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: -1312.94678600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7343 -7.8824 -1.4218 8.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6768 -177.8646 -155.8144 16.3155 0.8564 7.1778

JOB |

Energies

Energy Value Units
SCF Done: -1312.94678600 Eh
Zero-point correction 0.394018 Eh
Thermal correction to Energy 0.422797 Eh
Thermal correction to Enthalpy 0.423742 Eh
Thermal correction to Gibbs Free Energy 0.331164 Eh
Sum of electronic and zero-point Energies -1312.552768 Eh
Sum of electronic and thermal Energies -1312.523989 Eh
Sum of electronic and thermal Enthalpies -1312.523044 Eh
Sum of electronic and thermal Free Energies -1312.615622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7343 -7.8824 -1.4218 8.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6768 -177.8646 -155.8144 16.3155 0.8564 7.1778

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