GENERAL INFO

Title: /Geom_Opt TS3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79459
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H36ClN2NiO
Calculation type: Geometry optimization TS
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: -1904.77521699 Eh

Spin

S^2

S**2 before annihilation = 0.8004

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6619 -6.3780 -6.5772 13.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1650 -184.2632 -232.3538 13.9691 12.8321 -12.8161

JOB |

Energies

Energy Value Units
SCF Done: -1904.77521699 Eh
Zero-point correction 0.585334 Eh
Thermal correction to Energy 0.619104 Eh
Thermal correction to Enthalpy 0.620048 Eh
Thermal correction to Gibbs Free Energy 0.518334 Eh
Sum of electronic and zero-point Energies -1904.189883 Eh
Sum of electronic and thermal Energies -1904.156113 Eh
Sum of electronic and thermal Enthalpies -1904.155169 Eh
Sum of electronic and thermal Free Energies -1904.256883 Eh

Spin

S^2

S**2 before annihilation = 0.8004

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6619 -6.3780 -6.5772 13.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1650 -184.2632 -232.3538 13.9691 12.8321 -12.8161

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