GENERAL INFO

Title: N2CHCF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95478
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C2HF3N2
Calculation type: Geometry optimization Minimum
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -485.770434369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7355 -0.5729 -1.6517 1.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9294 -38.9573 -39.8359 0.6740 4.7616 3.9462

JOB |

Energies

Energy Value Units
SCF Done: -485.770434369 Eh
Zero-point correction 0.038244 Eh
Thermal correction to Energy 0.044663 Eh
Thermal correction to Enthalpy 0.045608 Eh
Thermal correction to Gibbs Free Energy 0.006228 Eh
Sum of electronic and zero-point Energies -485.732191 Eh
Sum of electronic and thermal Energies -485.725771 Eh
Sum of electronic and thermal Enthalpies -485.724827 Eh
Sum of electronic and thermal Free Energies -485.764206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7356 -0.5729 -1.6517 1.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9294 -38.9573 -39.8359 0.6740 4.7616 3.9462

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