GENERAL INFO

Title: /Geom_Opt_SI_Additional ²I_s4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79409
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H37ClN2NiO5PK3
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: -4347.62886661 Eh

Spin

S^2

S**2 before annihilation = 0.8533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2851 4.7328 10.2350 12.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5073 -199.1714 -255.1666 -5.1115 -16.7100 2.3372

JOB |

Energies

Energy Value Units
SCF Done: -4347.62886661 Eh
Zero-point correction 0.619044 Eh
Thermal correction to Energy 0.665081 Eh
Thermal correction to Enthalpy 0.666025 Eh
Thermal correction to Gibbs Free Energy 0.536489 Eh
Sum of electronic and zero-point Energies -4347.009822 Eh
Sum of electronic and thermal Energies -4346.963786 Eh
Sum of electronic and thermal Enthalpies -4346.962842 Eh
Sum of electronic and thermal Free Energies -4347.092378 Eh

Spin

S^2

S**2 before annihilation = 0.8533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2851 4.7328 10.2350 12.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5073 -199.1714 -255.1666 -5.1115 -16.7100 2.3372

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