GENERAL INFO

Title: /DCM/TS_DCM ch3nch33-cf3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33352
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H12F3N
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -552.126315662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3118 1.2061 -2.1421 14.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7310 -54.8717 -55.4057 -0.4094 -2.1791 -0.0286

JOB |

Energies

Energy Value Units
SCF Done: -552.126315662 Eh
Zero-point correction 0.171780 Eh
Thermal correction to Energy 0.183585 Eh
Thermal correction to Enthalpy 0.184529 Eh
Thermal correction to Gibbs Free Energy 0.132169 Eh
Sum of electronic and zero-point Energies -551.954536 Eh
Sum of electronic and thermal Energies -551.942731 Eh
Sum of electronic and thermal Enthalpies -551.941787 Eh
Sum of electronic and thermal Free Energies -551.994147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3118 1.2061 -2.1421 14.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7310 -54.8717 -55.4057 -0.4094 -2.1791 -0.0286

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