GENERAL INFO

Title: GEOM07_TSRedEl_Ni4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5292
Program: Gaussian 16 ES64L-G16RevA.03
Author: montilla, marc
Formula: C19H21F3N4NiO
Calculation type: Geometry optimization TS
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: -2837.66872423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4140 8.8507 1.7808 13.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2023 -97.4710 -106.2568 -4.4688 -4.8928 0.3480

JOB |

Energies

Energy Value Units
SCF Done: -2837.66872423 Eh
Zero-point correction 0.374802 Eh
Thermal correction to Energy 0.400544 Eh
Thermal correction to Enthalpy 0.401488 Eh
Thermal correction to Gibbs Free Energy 0.317841 Eh
Sum of electronic and zero-point Energies -2837.293923 Eh
Sum of electronic and thermal Energies -2837.268180 Eh
Sum of electronic and thermal Enthalpies -2837.267236 Eh
Sum of electronic and thermal Free Energies -2837.350883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4140 8.8507 1.7808 13.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2022 -97.4710 -106.2568 -4.4688 -4.8928 0.3480

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