GENERAL INFO

Title: TS2_A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319660
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: -1294.77735789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5636 3.4785 -1.6437 5.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0721 -163.2839 -147.1525 -12.3023 4.4761 -3.7998

JOB |

Energies

Energy Value Units
SCF Done: -1294.77735789 Eh
Zero-point correction 0.378395 Eh
Thermal correction to Energy 0.405196 Eh
Thermal correction to Enthalpy 0.406140 Eh
Thermal correction to Gibbs Free Energy 0.319497 Eh
Sum of electronic and zero-point Energies -1294.398963 Eh
Sum of electronic and thermal Energies -1294.372162 Eh
Sum of electronic and thermal Enthalpies -1294.371218 Eh
Sum of electronic and thermal Free Energies -1294.457861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5636 3.4785 -1.6437 5.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0720 -163.2838 -147.1524 -12.3023 4.4761 -3.7998

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