GENERAL INFO

Title: /Geom_Opt ¹Cᴛʜꜰ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79465
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H37ClN2NiO
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: -1905.41978995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8607 13.0313 -1.2607 19.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8005 -215.1619 -207.3993 -32.4453 1.2458 4.9935

JOB |

Energies

Energy Value Units
SCF Done: -1905.41978995 Eh
Zero-point correction 0.599229 Eh
Thermal correction to Energy 0.634026 Eh
Thermal correction to Enthalpy 0.634970 Eh
Thermal correction to Gibbs Free Energy 0.530437 Eh
Sum of electronic and zero-point Energies -1904.820561 Eh
Sum of electronic and thermal Energies -1904.785764 Eh
Sum of electronic and thermal Enthalpies -1904.784820 Eh
Sum of electronic and thermal Free Energies -1904.889353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8607 13.0313 -1.2607 19.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8005 -215.1619 -207.3993 -32.4453 1.2458 4.9935

Report data Creative Commons License
This HTML file Creative Commons License