GENERAL INFO

Title: /Geom_Opt ²Fc1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79437
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H36ClN2NiO
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: -1904.78224974 Eh

Spin

S^2

S**2 before annihilation = 0.8429

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0719 8.5754 4.5594 16.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4744 -202.1861 -210.8746 24.7710 13.1773 -16.5149

JOB |

Energies

Energy Value Units
SCF Done: -1904.78224974 Eh
Zero-point correction 0.586895 Eh
Thermal correction to Energy 0.621006 Eh
Thermal correction to Enthalpy 0.621951 Eh
Thermal correction to Gibbs Free Energy 0.520036 Eh
Sum of electronic and zero-point Energies -1904.195355 Eh
Sum of electronic and thermal Energies -1904.161243 Eh
Sum of electronic and thermal Enthalpies -1904.160299 Eh
Sum of electronic and thermal Free Energies -1904.262214 Eh

Spin

S^2

S**2 before annihilation = 0.8429

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0719 8.5754 4.5594 16.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4744 -202.1861 -210.8746 24.7710 13.1773 -16.5149

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