GENERAL INFO

Title: TS_m_CF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319701
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C18H21F3N2O4Pd
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: -1535.27394047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3204 -8.2306 0.4466 9.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7903 -158.4555 -166.2677 43.1205 7.9143 10.2029

JOB |

Energies

Energy Value Units
SCF Done: -1535.27394047 Eh
Zero-point correction 0.366193 Eh
Thermal correction to Energy 0.396006 Eh
Thermal correction to Enthalpy 0.396950 Eh
Thermal correction to Gibbs Free Energy 0.301851 Eh
Sum of electronic and zero-point Energies -1534.907747 Eh
Sum of electronic and thermal Energies -1534.877934 Eh
Sum of electronic and thermal Enthalpies -1534.876990 Eh
Sum of electronic and thermal Free Energies -1534.972090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3204 -8.2306 0.4466 9.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7902 -158.4555 -166.2677 43.1206 7.9143 10.2029

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