GENERAL INFO

Title: /Common_species Et3NHBF4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19463
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C6H16BF4N
Calculation type: Geometry optimization Minimum
Method(s): RM062X - 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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -716.679500055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7395 -0.0676 1.1777 13.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8633 -68.4397 -55.9330 -1.5585 74.7971 -0.5186

JOB |

Energies

Energy Value Units
SCF Done: -716.679500055 Eh
Zero-point correction 0.238753 Eh
Thermal correction to Energy 0.253890 Eh
Thermal correction to Enthalpy 0.254834 Eh
Thermal correction to Gibbs Free Energy 0.195687 Eh
Sum of electronic and zero-point Energies -716.440747 Eh
Sum of electronic and thermal Energies -716.425610 Eh
Sum of electronic and thermal Enthalpies -716.424666 Eh
Sum of electronic and thermal Free Energies -716.483813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7395 -0.0676 1.1777 13.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8633 -68.4397 -55.9330 -1.5585 74.7971 -0.5186

Report data Creative Commons License
This HTML file Creative Commons License