GENERAL INFO

Title: F_9BBN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33600
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C8H14BF
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: -438.229385723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1648 1.7933 -0.0427 1.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9412 -62.4857 -61.6933 -0.2488 -0.6676 0.1661

JOB |

Energies

Energy Value Units
SCF Done: -438.229385723 Eh
Zero-point correction 0.213049 Eh
Thermal correction to Energy 0.221939 Eh
Thermal correction to Enthalpy 0.222883 Eh
Thermal correction to Gibbs Free Energy 0.179232 Eh
Sum of electronic and zero-point Energies -438.016337 Eh
Sum of electronic and thermal Energies -438.007446 Eh
Sum of electronic and thermal Enthalpies -438.006502 Eh
Sum of electronic and thermal Free Energies -438.050153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1648 1.7933 -0.0427 1.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9412 -62.4857 -61.6933 -0.2488 -0.6676 0.1661

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