GENERAL INFO

Title: /Ni/BS1/PCF3_3 A1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68970
Program: Gaussian 09 ES64L-G09RevD.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

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: -4328.26691411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8350 -0.3572 1.5641 5.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8022 -141.3640 -131.0574 13.4566 14.6205 7.6484

JOB |

Energies

Energy Value Units
SCF Done: -4328.26691411 Eh
Zero-point correction 0.137184 Eh
Thermal correction to Energy 0.159006 Eh
Thermal correction to Enthalpy 0.159950 Eh
Thermal correction to Gibbs Free Energy 0.081763 Eh
Sum of electronic and zero-point Energies -4328.129730 Eh
Sum of electronic and thermal Energies -4328.107908 Eh
Sum of electronic and thermal Enthalpies -4328.106964 Eh
Sum of electronic and thermal Free Energies -4328.185151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8350 -0.3572 1.5641 5.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8022 -141.3640 -131.0574 13.4566 14.6205 7.6484

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