GENERAL INFO

Title: /Geom_Opt ²I_(SqP)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79454
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C24H29ClN2Ni
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: -1672.75182186 Eh

Spin

S^2

S**2 before annihilation = 0.8883

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2685 6.6129 0.4121 7.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0830 -153.6100 -172.9909 17.8147 0.8952 -1.5366

JOB |

Energies

Energy Value Units
SCF Done: -1672.75182186 Eh
Zero-point correction 0.480065 Eh
Thermal correction to Energy 0.508523 Eh
Thermal correction to Enthalpy 0.509467 Eh
Thermal correction to Gibbs Free Energy 0.419812 Eh
Sum of electronic and zero-point Energies -1672.271757 Eh
Sum of electronic and thermal Energies -1672.243299 Eh
Sum of electronic and thermal Enthalpies -1672.242355 Eh
Sum of electronic and thermal Free Energies -1672.332010 Eh

Spin

S^2

S**2 before annihilation = 0.8883

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2685 6.6129 0.4121 7.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0830 -153.6100 -172.9909 17.8147 0.8952 -1.5366

Report data Creative Commons License
This HTML file Creative Commons License