GENERAL INFO

Title: ch3nh3-cf3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35172
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6F3N
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: -434.166359586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4283 1.2432 -2.1445 14.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4109 -36.5766 -37.1085 -0.4162 -2.1139 -0.0281

JOB |

Energies

Energy Value Units
SCF Done: -434.166359586 Eh
Zero-point correction 0.087011 Eh
Thermal correction to Energy 0.095301 Eh
Thermal correction to Enthalpy 0.096245 Eh
Thermal correction to Gibbs Free Energy 0.053131 Eh
Sum of electronic and zero-point Energies -434.079348 Eh
Sum of electronic and thermal Energies -434.071059 Eh
Sum of electronic and thermal Enthalpies -434.070115 Eh
Sum of electronic and thermal Free Energies -434.113229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4283 1.2432 -2.1445 14.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4109 -36.5766 -37.1085 -0.4162 -2.1139 -0.0281

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