GENERAL INFO

Title: pCF3styr_9BBN_m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33592
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C17H22BF3
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: -985.867828186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3479 4.1396 -0.1155 4.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4563 -169.9657 -122.1878 -7.9986 -1.3849 -1.0865

JOB |

Energies

Energy Value Units
SCF Done: -985.867828186 Eh
Zero-point correction 0.361545 Eh
Thermal correction to Energy 0.380832 Eh
Thermal correction to Enthalpy 0.381776 Eh
Thermal correction to Gibbs Free Energy 0.310647 Eh
Sum of electronic and zero-point Energies -985.506283 Eh
Sum of electronic and thermal Energies -985.486997 Eh
Sum of electronic and thermal Enthalpies -985.486052 Eh
Sum of electronic and thermal Free Energies -985.557182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3479 4.1396 -0.1155 4.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4563 -169.9658 -122.1878 -7.9986 -1.3848 -1.0865

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