GENERAL INFO

Title: GEOM05_IRC_Ni3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5294
Program: Gaussian 16 ES64L-G16RevA.03
Author: montilla, marc
Formula: C19H21F3N4NiO
Calculation type: Geometry optimization Minimum
Method(s): UBP86 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -2837.87790170 Eh

Spin

S^2

S**2 before annihilation = 0.7711

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 3.2613 0.0481 3.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2329 -142.9344 -131.6870 13.1618 1.3135 -5.0254

JOB |

Energies

Energy Value Units
SCF Done: -2837.87790170 Eh
Zero-point correction 0.374095 Eh
Thermal correction to Energy 0.400550 Eh
Thermal correction to Enthalpy 0.401495 Eh
Thermal correction to Gibbs Free Energy 0.316241 Eh
Sum of electronic and zero-point Energies -2837.503806 Eh
Sum of electronic and thermal Energies -2837.477351 Eh
Sum of electronic and thermal Enthalpies -2837.476407 Eh
Sum of electronic and thermal Free Energies -2837.561660 Eh

Spin

S^2

S**2 before annihilation = 0.7711

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0172 3.2613 0.0481 3.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2331 -142.9345 -131.6870 13.1618 1.3134 -5.0254

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