GENERAL INFO

Title: /Geom_Opt ²I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79455
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: -1672.76050200 Eh

Spin

S^2

S**2 before annihilation = 0.9199

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5682 6.6108 2.2460 7.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9836 -154.6464 -171.7851 -19.4608 -3.2430 -12.4220

JOB |

Energies

Energy Value Units
SCF Done: -1672.76050200 Eh
Zero-point correction 0.480227 Eh
Thermal correction to Energy 0.508669 Eh
Thermal correction to Enthalpy 0.509614 Eh
Thermal correction to Gibbs Free Energy 0.419396 Eh
Sum of electronic and zero-point Energies -1672.280275 Eh
Sum of electronic and thermal Energies -1672.251833 Eh
Sum of electronic and thermal Enthalpies -1672.250888 Eh
Sum of electronic and thermal Free Energies -1672.341106 Eh

Spin

S^2

S**2 before annihilation = 0.9199

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5682 6.6108 2.2460 7.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9837 -154.6463 -171.7852 -19.4607 -3.2430 -12.4221

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