GENERAL INFO

Title: /Ni/BS1/PCF3_3 TMTS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68969
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C15H13BF9NiO3P
Calculation type: Geometry optimization TS
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: -2240.95399557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2783 -0.5726 0.7247 0.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2827 -163.5059 -184.9378 -0.8510 1.2022 -2.3281

JOB |

Energies

Energy Value Units
SCF Done: -2240.95399557 Eh
Zero-point correction 0.275119 Eh
Thermal correction to Energy 0.305641 Eh
Thermal correction to Enthalpy 0.306585 Eh
Thermal correction to Gibbs Free Energy 0.211490 Eh
Sum of electronic and zero-point Energies -2240.678877 Eh
Sum of electronic and thermal Energies -2240.648354 Eh
Sum of electronic and thermal Enthalpies -2240.647410 Eh
Sum of electronic and thermal Free Energies -2240.742506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2783 -0.5726 0.7247 0.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2826 -163.5059 -184.9377 -0.8510 1.2022 -2.3281

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