GENERAL INFO

Title: /Ni/BS1/PCF3_3 A4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68967
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C15H10F9NiP
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: -1988.46700933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8583 -0.7995 -0.0836 1.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9344 -156.9545 -149.2730 -2.3201 0.1434 -0.9331

JOB |

Energies

Energy Value Units
SCF Done: -1988.46700933 Eh
Zero-point correction 0.225606 Eh
Thermal correction to Energy 0.251736 Eh
Thermal correction to Enthalpy 0.252680 Eh
Thermal correction to Gibbs Free Energy 0.163782 Eh
Sum of electronic and zero-point Energies -1988.241404 Eh
Sum of electronic and thermal Energies -1988.215273 Eh
Sum of electronic and thermal Enthalpies -1988.214329 Eh
Sum of electronic and thermal Free Energies -1988.303228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8583 -0.7995 -0.0836 1.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9344 -156.9545 -149.2730 -2.3201 0.1434 -0.9332

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