GENERAL INFO

Title: ortho-TS2-HD-CF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322287
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: -1947.41113173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7644 7.0054 8.1836 10.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.9127 -183.6744 -228.3129 -56.5728 33.3865 14.0438

JOB |

Energies

Energy Value Units
SCF Done: -1947.41113173 Eh
Zero-point correction 0.412952 Eh
Thermal correction to Energy 0.447887 Eh
Thermal correction to Enthalpy 0.448832 Eh
Thermal correction to Gibbs Free Energy 0.341892 Eh
Sum of electronic and zero-point Energies -1946.998180 Eh
Sum of electronic and thermal Energies -1946.963244 Eh
Sum of electronic and thermal Enthalpies -1946.962300 Eh
Sum of electronic and thermal Free Energies -1947.069240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7644 7.0054 8.1836 10.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.9127 -183.6743 -228.3129 -56.5728 33.3865 14.0438

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