GENERAL INFO

Title: GEOM01_StartingComplex
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5298
Program: Gaussian 16 ES64L-G16RevA.03
Author: montilla, marc
Formula: C19H23N5Ni
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: -2519.16433910 Eh

Spin

S^2

S**2 before annihilation = 2.0069

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3274 4.2339 -0.0080 9.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3824 -97.5721 -103.1428 6.0754 0.0898 -0.0551

JOB |

Energies

Energy Value Units
SCF Done: -2519.16433910 Eh
Zero-point correction 0.385473 Eh
Thermal correction to Energy 0.410663 Eh
Thermal correction to Enthalpy 0.411608 Eh
Thermal correction to Gibbs Free Energy 0.328666 Eh
Sum of electronic and zero-point Energies -2518.778866 Eh
Sum of electronic and thermal Energies -2518.753676 Eh
Sum of electronic and thermal Enthalpies -2518.752731 Eh
Sum of electronic and thermal Free Energies -2518.835673 Eh

Spin

S^2

S**2 before annihilation = 2.0069

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3274 4.2339 -0.0080 9.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3825 -97.5723 -103.1428 6.0754 0.0898 -0.0550

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