GENERAL INFO

Title: /Ni/BS1/NHC A3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68955
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C17H21BN2NiO3
Calculation type: Geometry optimization Minimum
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: -1191.62648292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1540 0.2802 -1.0546 8.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2517 -150.1340 -138.3927 -0.7051 0.5479 4.7729

JOB |

Energies

Energy Value Units
SCF Done: -1191.62648292 Eh
Zero-point correction 0.362026 Eh
Thermal correction to Energy 0.386287 Eh
Thermal correction to Enthalpy 0.387231 Eh
Thermal correction to Gibbs Free Energy 0.305449 Eh
Sum of electronic and zero-point Energies -1191.264457 Eh
Sum of electronic and thermal Energies -1191.240196 Eh
Sum of electronic and thermal Enthalpies -1191.239252 Eh
Sum of electronic and thermal Free Energies -1191.321034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1540 0.2802 -1.0546 8.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2517 -150.1341 -138.3927 -0.7052 0.5479 4.7728

Report data Creative Commons License
This HTML file Creative Commons License