GENERAL INFO

Title: /Ni/BS1/PMe3 TMTS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68960
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C15H22BNiO3P
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: -1347.86078005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3858 2.9592 1.2560 4.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0347 -120.1390 -148.5431 -3.9992 -2.8676 0.8750

JOB |

Energies

Energy Value Units
SCF Done: -1347.86078005 Eh
Zero-point correction 0.345642 Eh
Thermal correction to Energy 0.369671 Eh
Thermal correction to Enthalpy 0.370615 Eh
Thermal correction to Gibbs Free Energy 0.291634 Eh
Sum of electronic and zero-point Energies -1347.515138 Eh
Sum of electronic and thermal Energies -1347.491109 Eh
Sum of electronic and thermal Enthalpies -1347.490165 Eh
Sum of electronic and thermal Free Energies -1347.569146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3858 2.9592 1.2560 4.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0347 -120.1390 -148.5431 -3.9992 -2.8676 0.8750

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