GENERAL INFO

Title: meta-TS2-HD-CF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322303
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C22H21F3N4O6Pd
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 2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420

JOB |

Energies

Energy Value Units
SCF Done: -1947.40666771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0815 -12.7725 9.9775 17.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2575 -216.1851 -241.8001 -58.3675 -34.2234 -7.6050

JOB |

Energies

Energy Value Units
SCF Done: -1947.40666771 Eh
Zero-point correction 0.413517 Eh
Thermal correction to Energy 0.448152 Eh
Thermal correction to Enthalpy 0.449096 Eh
Thermal correction to Gibbs Free Energy 0.343957 Eh
Sum of electronic and zero-point Energies -1946.993150 Eh
Sum of electronic and thermal Energies -1946.958516 Eh
Sum of electronic and thermal Enthalpies -1946.957572 Eh
Sum of electronic and thermal Free Energies -1947.062710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0815 -12.7725 9.9775 17.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2573 -216.1851 -241.7999 -58.3675 -34.2234 -7.6050

Report data Creative Commons License
This HTML file Creative Commons License