GENERAL INFO

Title: /Cu/BS1/PMe3 B2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68893
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jover Modrego, Jesús
Formula: C9H17BCuO3P
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: -1142.64041764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3593 -5.6884 -4.7729 9.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1426 -92.6150 -96.1368 43.1357 37.2143 4.6231

JOB |

Energies

Energy Value Units
SCF Done: -1142.64041764 Eh
Zero-point correction 0.254628 Eh
Thermal correction to Energy 0.274173 Eh
Thermal correction to Enthalpy 0.275117 Eh
Thermal correction to Gibbs Free Energy 0.205751 Eh
Sum of electronic and zero-point Energies -1142.385789 Eh
Sum of electronic and thermal Energies -1142.366245 Eh
Sum of electronic and thermal Enthalpies -1142.365301 Eh
Sum of electronic and thermal Free Energies -1142.434666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3593 -5.6884 -4.7729 9.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1426 -92.6150 -96.1368 43.1357 37.2143 4.6231

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