GENERAL INFO

Title: tfmb_9BBN_am
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33589
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -794.066182695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9610 -2.1463 -1.4425 3.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3815 -104.0788 -100.2004 -4.2363 -2.4077 -3.9504

JOB |

Energies

Energy Value Units
SCF Done: -794.066182695 Eh
Zero-point correction 0.309534 Eh
Thermal correction to Energy 0.325257 Eh
Thermal correction to Enthalpy 0.326201 Eh
Thermal correction to Gibbs Free Energy 0.264561 Eh
Sum of electronic and zero-point Energies -793.756649 Eh
Sum of electronic and thermal Energies -793.740926 Eh
Sum of electronic and thermal Enthalpies -793.739981 Eh
Sum of electronic and thermal Free Energies -793.801621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9609 -2.1463 -1.4425 3.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3815 -104.0788 -100.2004 -4.2363 -2.4077 -3.9504

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