GENERAL INFO

Title: /Geom_Opt ¹E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79463
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H36N2NiO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -1444.53357385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9416 1.1339 -0.7312 13.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7009 -167.7632 -201.7091 -0.3783 -0.1547 2.6206

JOB |

Energies

Energy Value Units
SCF Done: -1444.53357385 Eh
Zero-point correction 0.584721 Eh
Thermal correction to Energy 0.616804 Eh
Thermal correction to Enthalpy 0.617748 Eh
Thermal correction to Gibbs Free Energy 0.520107 Eh
Sum of electronic and zero-point Energies -1443.948853 Eh
Sum of electronic and thermal Energies -1443.916770 Eh
Sum of electronic and thermal Enthalpies -1443.915825 Eh
Sum of electronic and thermal Free Energies -1444.013467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9416 1.1339 -0.7312 13.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7010 -167.7632 -201.7091 -0.3783 -0.1547 2.6206

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