GENERAL INFO

Title: /Geom_Opt ³C_(Td)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79466
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: 0 3

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: -1672.92972595 Eh

Spin

S^2

S**2 before annihilation = 2.0095

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0003 6.0429 6.5791 16.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7464 -150.7932 -202.6853 18.3675 7.1738 -9.9786

JOB |

Energies

Energy Value Units
SCF Done: -1672.92972595 Eh
Zero-point correction 0.478499 Eh
Thermal correction to Energy 0.507441 Eh
Thermal correction to Enthalpy 0.508385 Eh
Thermal correction to Gibbs Free Energy 0.416026 Eh
Sum of electronic and zero-point Energies -1672.451227 Eh
Sum of electronic and thermal Energies -1672.422285 Eh
Sum of electronic and thermal Enthalpies -1672.421341 Eh
Sum of electronic and thermal Free Energies -1672.513700 Eh

Spin

S^2

S**2 before annihilation = 2.0095

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0003 6.0429 6.5791 16.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7464 -150.7931 -202.6853 18.3675 7.1737 -9.9786

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