GENERAL INFO

Title: GEOM08_IRC_Ni4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5291
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: 2 3

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: -2837.70059445 Eh

Spin

S^2

S**2 before annihilation = 2.0059

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6938 7.3922 2.5622 9.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1403 -124.6320 -113.2169 -25.4886 -7.1119 -3.0454

JOB |

Energies

Energy Value Units
SCF Done: -2837.70059445 Eh
Zero-point correction 0.376806 Eh
Thermal correction to Energy 0.402816 Eh
Thermal correction to Enthalpy 0.403760 Eh
Thermal correction to Gibbs Free Energy 0.319294 Eh
Sum of electronic and zero-point Energies -2837.323789 Eh
Sum of electronic and thermal Energies -2837.297778 Eh
Sum of electronic and thermal Enthalpies -2837.296834 Eh
Sum of electronic and thermal Free Energies -2837.381300 Eh

Spin

S^2

S**2 before annihilation = 2.0059

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6938 7.3922 2.5622 9.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1403 -124.6320 -113.2169 -25.4886 -7.1119 -3.0454

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