GENERAL INFO

Title: /Ni/BS1/NHC RETS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68956
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C17H18N2Ni
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: -939.088475474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0313 -3.4186 -1.6121 6.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8470 -112.6885 -117.1186 3.3800 3.5434 -2.5446

JOB |

Energies

Energy Value Units
SCF Done: -939.088475474 Eh
Zero-point correction 0.309412 Eh
Thermal correction to Energy 0.328487 Eh
Thermal correction to Enthalpy 0.329431 Eh
Thermal correction to Gibbs Free Energy 0.259553 Eh
Sum of electronic and zero-point Energies -938.779063 Eh
Sum of electronic and thermal Energies -938.759989 Eh
Sum of electronic and thermal Enthalpies -938.759045 Eh
Sum of electronic and thermal Free Energies -938.828922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0313 -3.4186 -1.6121 6.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8470 -112.6885 -117.1186 3.3800 3.5434 -2.5446

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