GENERAL INFO

Title: /Cu/BS1/PMe3 B5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68898
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C15H19BrCuP
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: -3693.32521295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2143 -4.0344 -8.8214 9.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0225 -161.4760 -190.0713 -8.0330 -1.0089 -55.6624

JOB |

Energies

Energy Value Units
SCF Done: -3693.32521295 Eh
Zero-point correction 0.299847 Eh
Thermal correction to Energy 0.321115 Eh
Thermal correction to Enthalpy 0.322059 Eh
Thermal correction to Gibbs Free Energy 0.246130 Eh
Sum of electronic and zero-point Energies -3693.025366 Eh
Sum of electronic and thermal Energies -3693.004098 Eh
Sum of electronic and thermal Enthalpies -3693.003154 Eh
Sum of electronic and thermal Free Energies -3693.079083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2143 -4.0344 -8.8214 9.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0225 -161.4760 -190.0714 -8.0330 -1.0090 -55.6624

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