GENERAL INFO

Title: /Geom_Opt ²K
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79447
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: -1444.39554896 Eh

Spin

S^2

S**2 before annihilation = 0.8461

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7449 0.4125 -3.1942 3.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7492 -147.1203 -186.6008 -8.4944 -10.0197 -10.4755

JOB |

Energies

Energy Value Units
SCF Done: -1444.39642930 Eh

Spin

S^2

S**2 before annihilation = 0.8517

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5713 0.2829 -3.2851 3.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2592 -148.1809 -188.0055 -1.8330 -8.6779 -6.9415

JOB |

Energies

Energy Value Units
SCF Done: -1444.39642930 Eh
Zero-point correction 0.585723 Eh
Thermal correction to Energy 0.617968 Eh
Thermal correction to Enthalpy 0.618912 Eh
Thermal correction to Gibbs Free Energy 0.521072 Eh
Sum of electronic and zero-point Energies -1443.810706 Eh
Sum of electronic and thermal Energies -1443.778461 Eh
Sum of electronic and thermal Enthalpies -1443.777517 Eh
Sum of electronic and thermal Free Energies -1443.875357 Eh

Spin

S^2

S**2 before annihilation = 0.8517

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5713 0.2829 -3.2851 3.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2592 -148.1809 -188.0055 -1.8331 -8.6779 -6.9415

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