GENERAL INFO

Title: TS2_B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319657
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: -1294.76602441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1545 -5.4640 -0.7026 11.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5759 -157.7006 -155.0044 -14.7977 -9.1856 -3.3634

JOB |

Energies

Energy Value Units
SCF Done: -1294.76602441 Eh
Zero-point correction 0.379123 Eh
Thermal correction to Energy 0.406166 Eh
Thermal correction to Enthalpy 0.407111 Eh
Thermal correction to Gibbs Free Energy 0.318845 Eh
Sum of electronic and zero-point Energies -1294.386902 Eh
Sum of electronic and thermal Energies -1294.359858 Eh
Sum of electronic and thermal Enthalpies -1294.358914 Eh
Sum of electronic and thermal Free Energies -1294.447179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1545 -5.4640 -0.7026 11.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5760 -157.7007 -155.0044 -14.7977 -9.1856 -3.3634

Report data Creative Commons License
This HTML file Creative Commons License