GENERAL INFO

Title: /Ni/BS1/PCF3_3 A0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68971
Program: Gaussian 09 AS64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C6F18NiP2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -2879.37604027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3732 -0.2645 0.6866 0.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9597 -164.8211 -158.7881 -0.3851 -1.6866 0.5232

JOB |

Energies

Energy Value Units
SCF Done: -2879.37604027 Eh
Zero-point correction 0.090692 Eh
Thermal correction to Energy 0.119325 Eh
Thermal correction to Enthalpy 0.120270 Eh
Thermal correction to Gibbs Free Energy 0.025363 Eh
Sum of electronic and zero-point Energies -2879.285348 Eh
Sum of electronic and thermal Energies -2879.256715 Eh
Sum of electronic and thermal Enthalpies -2879.255771 Eh
Sum of electronic and thermal Free Energies -2879.350678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3732 -0.2645 0.6866 0.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9597 -164.8211 -158.7880 -0.3851 -1.6866 0.5233

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