GENERAL INFO

Title: TS5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319779
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C21H23NO4Pd
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: -1296.69857219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8086 -3.1517 3.2607 5.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8737 -148.6182 -166.0038 2.6831 5.5701 1.6768

JOB |

Energies

Energy Value Units
SCF Done: -1296.69857219 Eh
Zero-point correction 0.400640 Eh
Thermal correction to Energy 0.425693 Eh
Thermal correction to Enthalpy 0.426637 Eh
Thermal correction to Gibbs Free Energy 0.345812 Eh
Sum of electronic and zero-point Energies -1296.297932 Eh
Sum of electronic and thermal Energies -1296.272880 Eh
Sum of electronic and thermal Enthalpies -1296.271935 Eh
Sum of electronic and thermal Free Energies -1296.352760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8087 -3.1517 3.2607 5.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8737 -148.6181 -166.0037 2.6831 5.5700 1.6768

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