GENERAL INFO

Title: /Geom_Opt ⁴I_(SqP)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79452
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 4

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: -1672.72128338 Eh

Spin

S^2

S**2 before annihilation = 3.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0843 7.8324 3.6266 8.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9704 -165.7005 -177.1343 15.3322 2.2621 -11.2376

JOB |

Energies

Energy Value Units
SCF Done: -1672.72128338 Eh
Zero-point correction 0.479266 Eh
Thermal correction to Energy 0.508089 Eh
Thermal correction to Enthalpy 0.509033 Eh
Thermal correction to Gibbs Free Energy 0.418258 Eh
Sum of electronic and zero-point Energies -1672.242017 Eh
Sum of electronic and thermal Energies -1672.213195 Eh
Sum of electronic and thermal Enthalpies -1672.212251 Eh
Sum of electronic and thermal Free Energies -1672.303025 Eh

Spin

S^2

S**2 before annihilation = 3.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0843 7.8324 3.6266 8.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9704 -165.7005 -177.1343 15.3322 2.2621 -11.2376

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