GENERAL INFO

Title: /Geom_Opt ²I_THF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79451
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H37ClN2NiO
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: -1905.26499166 Eh

Spin

S^2

S**2 before annihilation = 0.9124

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5131 6.1096 4.8705 9.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3902 -176.7176 -192.6795 -18.2729 -9.5814 -12.9893

JOB |

Energies

Energy Value Units
SCF Done: -1905.26499166 Eh
Zero-point correction 0.601008 Eh
Thermal correction to Energy 0.635263 Eh
Thermal correction to Enthalpy 0.636207 Eh
Thermal correction to Gibbs Free Energy 0.534130 Eh
Sum of electronic and zero-point Energies -1904.663984 Eh
Sum of electronic and thermal Energies -1904.629728 Eh
Sum of electronic and thermal Enthalpies -1904.628784 Eh
Sum of electronic and thermal Free Energies -1904.730862 Eh

Spin

S^2

S**2 before annihilation = 0.9124

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5131 6.1096 4.8705 9.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3902 -176.7176 -192.6795 -18.2729 -9.5814 -12.9893

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