GENERAL INFO

Title: /Geom_Opt ²G
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79460
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C18H24ClN2Ni
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1441.27743588 Eh

Spin

S^2

S**2 before annihilation = 0.7645

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -16.0968 0.0001 16.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9390 -196.6207 -150.8155 0.0004 0.3577 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1441.27743588 Eh
Zero-point correction 0.388599 Eh
Thermal correction to Energy 0.411841 Eh
Thermal correction to Enthalpy 0.412785 Eh
Thermal correction to Gibbs Free Energy 0.334081 Eh
Sum of electronic and zero-point Energies -1440.888837 Eh
Sum of electronic and thermal Energies -1440.865595 Eh
Sum of electronic and thermal Enthalpies -1440.864651 Eh
Sum of electronic and thermal Free Energies -1440.943355 Eh

Spin

S^2

S**2 before annihilation = 0.7645

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -16.0968 0.0001 16.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9390 -196.6207 -150.8155 0.0004 0.3577 0.0005

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