GENERAL INFO

Title: /Geom_Opt ²F
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79462
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H36ClN2NiO
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 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: -1904.78386774 Eh

Spin

S^2

S**2 before annihilation = 0.8390

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0907 -0.2840 -7.2650 12.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3074 -172.5113 -234.3333 2.0193 7.6104 1.4060

JOB |

Energies

Energy Value Units
SCF Done: -1904.78386774 Eh
Zero-point correction 0.586223 Eh
Thermal correction to Energy 0.620562 Eh
Thermal correction to Enthalpy 0.621506 Eh
Thermal correction to Gibbs Free Energy 0.517555 Eh
Sum of electronic and zero-point Energies -1904.197644 Eh
Sum of electronic and thermal Energies -1904.163306 Eh
Sum of electronic and thermal Enthalpies -1904.162362 Eh
Sum of electronic and thermal Free Energies -1904.266312 Eh

Spin

S^2

S**2 before annihilation = 0.8390

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0907 -0.2840 -7.2650 12.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3074 -172.5113 -234.3333 2.0193 7.6104 1.4060

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