GENERAL INFO

Title: /Geom_Opt ¹H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79456
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 1

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: -1444.50574573 Eh

Energy Value Units
HF -1444.5328122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4329 -2.3761 -0.3264 5.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4152 -183.3936 -196.5326 5.4891 2.2484 -0.2351

JOB |

Energies

Energy Value Units
SCF Done: -1444.54015910 Eh

Spin

S^2

S**2 before annihilation = 1.0246

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7266 -2.0732 -0.7631 5.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0025 -183.3252 -196.8642 5.3038 2.6447 -0.8840

JOB |

Energies

Energy Value Units
SCF Done: -1444.54015910 Eh
Zero-point correction 0.583323 Eh
Thermal correction to Energy 0.615914 Eh
Thermal correction to Enthalpy 0.616858 Eh
Thermal correction to Gibbs Free Energy 0.516746 Eh
Sum of electronic and zero-point Energies -1443.956836 Eh
Sum of electronic and thermal Energies -1443.924245 Eh
Sum of electronic and thermal Enthalpies -1443.923301 Eh
Sum of electronic and thermal Free Energies -1444.023413 Eh

Spin

S^2

S**2 before annihilation = 1.0246

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7266 -2.0732 -0.7631 5.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0025 -183.3252 -196.8642 5.3038 2.6447 -0.8840

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