GENERAL INFO

Title: /Geom_Opt ²N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79440
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C22H32N2NiO
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: 1 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: -1213.36991272 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8868 -0.9636 0.0348 4.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6305 -120.7710 -160.9455 3.5241 -0.3010 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -1213.36991272 Eh
Zero-point correction 0.507001 Eh
Thermal correction to Energy 0.534655 Eh
Thermal correction to Enthalpy 0.535599 Eh
Thermal correction to Gibbs Free Energy 0.446252 Eh
Sum of electronic and zero-point Energies -1212.862912 Eh
Sum of electronic and thermal Energies -1212.835258 Eh
Sum of electronic and thermal Enthalpies -1212.834314 Eh
Sum of electronic and thermal Free Energies -1212.923661 Eh

Spin

S^2

S**2 before annihilation = 0.7613

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8868 -0.9636 0.0348 4.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6305 -120.7710 -160.9455 3.5241 -0.3010 -0.0053

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