GENERAL INFO

Title: /Ni/BS1/PCF3_3 OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68966
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jover Modrego, Jesús
Formula: C9H5BrF9NiP
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

Frozen section

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: -4328.24048519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2891 -4.8239 -1.6562 5.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1342 -109.7217 -132.2775 22.0192 7.7211 10.4855

JOB |

Energies

Energy Value Units
SCF Done: -4328.24048519 Eh
Zero-point correction 0.136308 Eh
Thermal correction to Energy 0.158154 Eh
Thermal correction to Enthalpy 0.159098 Eh
Thermal correction to Gibbs Free Energy 0.079525 Eh
Sum of electronic and zero-point Energies -4328.104177 Eh
Sum of electronic and thermal Energies -4328.082331 Eh
Sum of electronic and thermal Enthalpies -4328.081387 Eh
Sum of electronic and thermal Free Energies -4328.160960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2891 -4.8239 -1.6563 5.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1342 -109.7218 -132.2774 22.0191 7.7213 10.4857

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