GENERAL INFO

Title: /Cu/BS1/PCF3_3 B2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68901
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C9H8BCuF9O3P
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: -2035.73001667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7132 -3.7301 -1.6410 4.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5068 -139.2121 -140.8410 31.7760 15.1822 -2.7647

JOB |

Energies

Energy Value Units
SCF Done: -2035.73001667 Eh
Zero-point correction 0.184789 Eh
Thermal correction to Energy 0.210666 Eh
Thermal correction to Enthalpy 0.211610 Eh
Thermal correction to Gibbs Free Energy 0.125191 Eh
Sum of electronic and zero-point Energies -2035.545228 Eh
Sum of electronic and thermal Energies -2035.519351 Eh
Sum of electronic and thermal Enthalpies -2035.518406 Eh
Sum of electronic and thermal Free Energies -2035.604825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7132 -3.7301 -1.6410 4.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5068 -139.2120 -140.8410 31.7761 15.1822 -2.7648

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