GENERAL INFO

Title: meta-TS2-HD-Ph-CF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322301
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: -2178.28968495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2260 -0.0336 11.6129 21.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1027 -216.5911 -288.4392 11.9728 -17.7204 -0.2856

JOB |

Energies

Energy Value Units
SCF Done: -2178.28968495 Eh
Zero-point correction 0.494914 Eh
Thermal correction to Energy 0.533833 Eh
Thermal correction to Enthalpy 0.534777 Eh
Thermal correction to Gibbs Free Energy 0.423531 Eh
Sum of electronic and zero-point Energies -2177.794771 Eh
Sum of electronic and thermal Energies -2177.755852 Eh
Sum of electronic and thermal Enthalpies -2177.754908 Eh
Sum of electronic and thermal Free Energies -2177.866154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2260 -0.0336 11.6129 21.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1028 -216.5912 -288.4393 11.9728 -17.7204 -0.2855

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