GENERAL INFO

Title: TS2_BB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319956
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: -1294.76845038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5262 0.6528 0.2470 3.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4136 -133.5162 -154.4356 2.1039 1.1601 6.6916

JOB |

Energies

Energy Value Units
SCF Done: -1294.76845038 Eh
Zero-point correction 0.378428 Eh
Thermal correction to Energy 0.404976 Eh
Thermal correction to Enthalpy 0.405921 Eh
Thermal correction to Gibbs Free Energy 0.320376 Eh
Sum of electronic and zero-point Energies -1294.390023 Eh
Sum of electronic and thermal Energies -1294.363474 Eh
Sum of electronic and thermal Enthalpies -1294.362530 Eh
Sum of electronic and thermal Free Energies -1294.448075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5262 0.6528 0.2470 3.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4136 -133.5162 -154.4356 2.1039 1.1601 6.6915

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