GENERAL INFO

Title: /Geom_Opt ¹C_(Td)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79467
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C24H29ClN2Ni
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 3

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: -1672.93583554 Eh

Spin

S^2

S**2 before annihilation = 2.0075

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6727 0.7179 -5.8477 15.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6149 -141.4983 -208.8902 1.9155 -12.5833 1.7541

JOB |

Energies

Energy Value Units
SCF Done: -1672.93583554 Eh
Zero-point correction 0.478089 Eh
Thermal correction to Energy 0.507258 Eh
Thermal correction to Enthalpy 0.508202 Eh
Thermal correction to Gibbs Free Energy 0.414161 Eh
Sum of electronic and zero-point Energies -1672.457747 Eh
Sum of electronic and thermal Energies -1672.428578 Eh
Sum of electronic and thermal Enthalpies -1672.427633 Eh
Sum of electronic and thermal Free Energies -1672.521675 Eh

Spin

S^2

S**2 before annihilation = 2.0075

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6727 0.7179 -5.8477 15.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6149 -141.4983 -208.8902 1.9155 -12.5833 1.7541

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