GENERAL INFO

Title: /Ni/BS1/NHC TMTS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68951
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C17H21BN2NiO3
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
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1191.58915153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7730 5.9717 0.3965 6.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9207 -119.6143 -161.7040 2.8272 -3.1037 -1.1144

JOB |

Energies

Energy Value Units
SCF Done: -1191.58915153 Eh
Zero-point correction 0.359029 Eh
Thermal correction to Energy 0.383581 Eh
Thermal correction to Enthalpy 0.384526 Eh
Thermal correction to Gibbs Free Energy 0.303617 Eh
Sum of electronic and zero-point Energies -1191.230123 Eh
Sum of electronic and thermal Energies -1191.205570 Eh
Sum of electronic and thermal Enthalpies -1191.204626 Eh
Sum of electronic and thermal Free Energies -1191.285535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7730 5.9717 0.3965 6.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9207 -119.6142 -161.7039 2.8272 -3.1036 -1.1144

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