GENERAL INFO

Title: /Geom_Opt_SI_Additional ²I_s5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79407
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C22H32ClN2NiO5PK3
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP THF - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -4116.09864793 Eh

Spin

S^2

S**2 before annihilation = 1.5577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5702 0.8816 5.0192 10.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2656 -186.9697 -278.3244 7.4295 -13.9450 -10.3017

JOB |

Energies

Energy Value Units
SCF Done: -4116.09864793 Eh
Zero-point correction 0.524574 Eh
Thermal correction to Energy 0.565382 Eh
Thermal correction to Enthalpy 0.566327 Eh
Thermal correction to Gibbs Free Energy 0.448455 Eh
Sum of electronic and zero-point Energies -4115.574074 Eh
Sum of electronic and thermal Energies -4115.533265 Eh
Sum of electronic and thermal Enthalpies -4115.532321 Eh
Sum of electronic and thermal Free Energies -4115.650193 Eh

Spin

S^2

S**2 before annihilation = 1.5577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5702 0.8816 5.0192 10.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2656 -186.9697 -278.3244 7.4295 -13.9450 -10.3017

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