GENERAL INFO

Title: GEOM04_TSRedEl_Ni3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5295
Program: Gaussian 16 ES64L-G16RevA.03
Author: montilla, marc
Formula: C19H21F3N4NiO
Calculation type: Geometry optimization TS
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: -2837.85669991 Eh

Spin

S^2

S**2 before annihilation = 0.7764

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0425 8.4220 0.7281 8.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5517 -135.6833 -130.2571 10.4062 0.6304 -4.3289

JOB |

Energies

Energy Value Units
SCF Done: -2837.85669991 Eh
Zero-point correction 0.372446 Eh
Thermal correction to Energy 0.398428 Eh
Thermal correction to Enthalpy 0.399372 Eh
Thermal correction to Gibbs Free Energy 0.315463 Eh
Sum of electronic and zero-point Energies -2837.484254 Eh
Sum of electronic and thermal Energies -2837.458272 Eh
Sum of electronic and thermal Enthalpies -2837.457328 Eh
Sum of electronic and thermal Free Energies -2837.541237 Eh

Spin

S^2

S**2 before annihilation = 0.7764

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0425 8.4220 0.7281 8.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5518 -135.6834 -130.2571 10.4061 0.6303 -4.3290

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