GENERAL INFO

Title: hfib_9BBN_am
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33598
Program: Gaussian 09 AS64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C12H17BF6
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm cphf - 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: -1091.91339643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3597 -1.1162 -3.0216 3.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1239 -115.9779 -118.9953 -1.1077 2.5374 -1.5111

JOB |

Energies

Energy Value Units
SCF Done: -1091.91339643 Eh
Zero-point correction 0.285998 Eh
Thermal correction to Energy 0.303680 Eh
Thermal correction to Enthalpy 0.304624 Eh
Thermal correction to Gibbs Free Energy 0.238638 Eh
Sum of electronic and zero-point Energies -1091.627399 Eh
Sum of electronic and thermal Energies -1091.609716 Eh
Sum of electronic and thermal Enthalpies -1091.608772 Eh
Sum of electronic and thermal Free Energies -1091.674758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3597 -1.1162 -3.0216 3.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1239 -115.9779 -118.9953 -1.1078 2.5374 -1.5111

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