GENERAL INFO

Title: GEOM06_LigandExchange_Ni4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5293
Program: Gaussian 16 ES64L-G16RevA.03
Author: montilla, marc
Formula: C19H21F3N4NiO
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent 2,2,2-TriFluoroEthanol
Eps= 26.726000
Eps(inf)= 1.665906

JOB |

Energies

Energy Value Units
SCF Done: -2837.69275765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4987 11.9645 -1.4955 13.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5339 -101.5856 -107.0706 9.9046 -1.0792 -4.1857

JOB |

Energies

Energy Value Units
SCF Done: -2837.69275765 Eh
Zero-point correction 0.375756 Eh
Thermal correction to Energy 0.401631 Eh
Thermal correction to Enthalpy 0.402575 Eh
Thermal correction to Gibbs Free Energy 0.320048 Eh
Sum of electronic and zero-point Energies -2837.317002 Eh
Sum of electronic and thermal Energies -2837.291127 Eh
Sum of electronic and thermal Enthalpies -2837.290183 Eh
Sum of electronic and thermal Free Energies -2837.372710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4987 11.9645 -1.4955 13.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5339 -101.5857 -107.0706 9.9045 -1.0793 -4.1857

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