GENERAL INFO

Title: /Geom_Opt ²Kc1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79446
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: 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: -1444.39121340 Eh

Spin

S^2

S**2 before annihilation = 0.7976

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9198 -1.5699 0.0680 3.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9495 -143.5927 -189.8675 4.9140 3.1953 -2.1620

JOB |

Energies

Energy Value Units
SCF Done: -1444.39121340 Eh
Zero-point correction 0.586004 Eh
Thermal correction to Energy 0.618213 Eh
Thermal correction to Enthalpy 0.619157 Eh
Thermal correction to Gibbs Free Energy 0.520351 Eh
Sum of electronic and zero-point Energies -1443.805210 Eh
Sum of electronic and thermal Energies -1443.773001 Eh
Sum of electronic and thermal Enthalpies -1443.772057 Eh
Sum of electronic and thermal Free Energies -1443.870863 Eh

Spin

S^2

S**2 before annihilation = 0.7976

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9198 -1.5699 0.0680 3.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9495 -143.5927 -189.8675 4.9140 3.1953 -2.1620

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