GENERAL INFO

Title: /Geom_Opt ³H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79457
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: -1444.53876579 Eh

Spin

S^2

S**2 before annihilation = 2.0194

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0687 -1.9371 0.1327 5.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1626 -182.9071 -197.4760 3.9503 -0.0419 0.4781

JOB |

Energies

Energy Value Units
SCF Done: -1444.53876579 Eh
Zero-point correction 0.583525 Eh
Thermal correction to Energy 0.616028 Eh
Thermal correction to Enthalpy 0.616972 Eh
Thermal correction to Gibbs Free Energy 0.515931 Eh
Sum of electronic and zero-point Energies -1443.955241 Eh
Sum of electronic and thermal Energies -1443.922738 Eh
Sum of electronic and thermal Enthalpies -1443.921794 Eh
Sum of electronic and thermal Free Energies -1444.022835 Eh

Spin

S^2

S**2 before annihilation = 2.0194

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0687 -1.9371 0.1327 5.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1626 -182.9071 -197.4760 3.9503 -0.0419 0.4781

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