GENERAL INFO

Title: CF3_R_9BBN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446454
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C12H20BF3
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
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -794.065791526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9495 -2.1662 -1.4256 3.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3996 -104.1452 -100.1829 -4.2427 -2.3888 -3.9442

JOB |

Energies

Energy Value Units
SCF Done: -794.065791526 Eh
Zero-point correction 0.309436 Eh
Thermal correction to Energy 0.325210 Eh
Thermal correction to Enthalpy 0.326154 Eh
Thermal correction to Gibbs Free Energy 0.264189 Eh
Sum of electronic and zero-point Energies -793.756355 Eh
Sum of electronic and thermal Energies -793.740582 Eh
Sum of electronic and thermal Enthalpies -793.739637 Eh
Sum of electronic and thermal Free Energies -793.801603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9495 -2.1662 -1.4256 3.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3996 -104.1452 -100.1829 -4.2427 -2.3888 -3.9442

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