GENERAL INFO

Title: ortho-TS2-HD-Ph-CF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322285
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C28H25F3N4O6Pd
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: -2178.27995012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7408 6.4709 8.1987 10.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.1071 -192.2549 -256.7948 0.5696 42.7504 6.9710

JOB |

Energies

Energy Value Units
SCF Done: -2178.27995012 Eh
Zero-point correction 0.494258 Eh
Thermal correction to Energy 0.533773 Eh
Thermal correction to Enthalpy 0.534717 Eh
Thermal correction to Gibbs Free Energy 0.417864 Eh
Sum of electronic and zero-point Energies -2177.785692 Eh
Sum of electronic and thermal Energies -2177.746177 Eh
Sum of electronic and thermal Enthalpies -2177.745233 Eh
Sum of electronic and thermal Free Energies -2177.862086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7408 6.4708 8.1987 10.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.1073 -192.2550 -256.7950 0.5695 42.7504 6.9710

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