GENERAL INFO

Title: /Geom_Opt ¹C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79468
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C24H29ClN2Ni
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: -1672.93533549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3476 12.2199 0.1409 17.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9902 -182.8453 -181.1648 29.0807 -0.1914 -0.5291

JOB |

Energies

Energy Value Units
SCF Done: -1672.93533549 Eh
Zero-point correction 0.479904 Eh
Thermal correction to Energy 0.508210 Eh
Thermal correction to Enthalpy 0.509154 Eh
Thermal correction to Gibbs Free Energy 0.419429 Eh
Sum of electronic and zero-point Energies -1672.455431 Eh
Sum of electronic and thermal Energies -1672.427125 Eh
Sum of electronic and thermal Enthalpies -1672.426181 Eh
Sum of electronic and thermal Free Energies -1672.515907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3476 12.2199 0.1409 17.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9903 -182.8453 -181.1648 29.0807 -0.1914 -0.5291

Report data Creative Commons License
This HTML file Creative Commons License