GENERAL INFO

Title: GEOM02_CMD
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5297
Program: Gaussian 16 ES64L-G16RevA.03
Author: montilla, marc
Formula: C19H22N5Ni
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 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: -2518.55689645 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4966 9.9120 -0.0037 10.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5352 -76.1175 -99.4908 -8.1892 0.0740 0.0923

JOB |

Energies

Energy Value Units
SCF Done: -2518.55689645 Eh
Zero-point correction 0.374531 Eh
Thermal correction to Energy 0.399396 Eh
Thermal correction to Enthalpy 0.400340 Eh
Thermal correction to Gibbs Free Energy 0.317336 Eh
Sum of electronic and zero-point Energies -2518.182366 Eh
Sum of electronic and thermal Energies -2518.157501 Eh
Sum of electronic and thermal Enthalpies -2518.156557 Eh
Sum of electronic and thermal Free Energies -2518.239560 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4966 9.9120 -0.0037 10.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5351 -76.1173 -99.4908 -8.1892 0.0740 0.0923

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