GENERAL INFO

Title: /Ni/BS1/NHC A5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68950
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C17H18N2Ni
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: -939.129804315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8774 0.1229 0.0368 4.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7557 -108.3122 -123.6339 -13.0029 -4.2033 -1.6890

JOB |

Energies

Energy Value Units
SCF Done: -939.129804315 Eh
Zero-point correction 0.311455 Eh
Thermal correction to Energy 0.330584 Eh
Thermal correction to Enthalpy 0.331528 Eh
Thermal correction to Gibbs Free Energy 0.261811 Eh
Sum of electronic and zero-point Energies -938.818350 Eh
Sum of electronic and thermal Energies -938.799220 Eh
Sum of electronic and thermal Enthalpies -938.798276 Eh
Sum of electronic and thermal Free Energies -938.867993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8774 0.1229 0.0368 4.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7557 -108.3122 -123.6339 -13.0029 -4.2033 -1.6890

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