GENERAL INFO

Title: /Ni/BS1/PMe3 RETS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68965
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C15H19NiP
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: -1095.35659112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9235 -0.9174 -0.0437 4.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8120 -116.3563 -107.8963 -3.5351 0.1218 -0.8586

JOB |

Energies

Energy Value Units
SCF Done: -1095.35659112 Eh
Zero-point correction 0.294850 Eh
Thermal correction to Energy 0.313701 Eh
Thermal correction to Enthalpy 0.314645 Eh
Thermal correction to Gibbs Free Energy 0.246411 Eh
Sum of electronic and zero-point Energies -1095.061741 Eh
Sum of electronic and thermal Energies -1095.042890 Eh
Sum of electronic and thermal Enthalpies -1095.041946 Eh
Sum of electronic and thermal Free Energies -1095.110180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9235 -0.9174 -0.0437 4.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8121 -116.3563 -107.8963 -3.5351 0.1218 -0.8586

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