GENERAL INFO

Title: /Geom_Opt ³E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79434
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H36N2NiO
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 3

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: -1444.51010704 Eh

Spin

S^2

S**2 before annihilation = 2.0273

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6648 2.4912 -0.7323 12.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8794 -168.0585 -207.7913 6.8293 -6.2601 -6.8437

JOB |

Energies

Energy Value Units
SCF Done: -1444.51010704 Eh
Zero-point correction 0.582407 Eh
Thermal correction to Energy 0.615291 Eh
Thermal correction to Enthalpy 0.616235 Eh
Thermal correction to Gibbs Free Energy 0.515001 Eh
Sum of electronic and zero-point Energies -1443.927700 Eh
Sum of electronic and thermal Energies -1443.894816 Eh
Sum of electronic and thermal Enthalpies -1443.893872 Eh
Sum of electronic and thermal Free Energies -1443.995106 Eh

Spin

S^2

S**2 before annihilation = 2.0273

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6648 2.4912 -0.7323 12.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8793 -168.0585 -207.7913 6.8293 -6.2601 -6.8437

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