GENERAL INFO

Title: /Geom_Opt ⁴I_(Td)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79453
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: 1 4

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: -1672.73660271 Eh

Spin

S^2

S**2 before annihilation = 3.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3881 1.7816 6.2183 7.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3367 -125.1787 -185.8153 -10.1548 -15.4730 -9.0430

JOB |

Energies

Energy Value Units
SCF Done: -1672.73660271 Eh
Zero-point correction 0.479440 Eh
Thermal correction to Energy 0.508175 Eh
Thermal correction to Enthalpy 0.509119 Eh
Thermal correction to Gibbs Free Energy 0.417687 Eh
Sum of electronic and zero-point Energies -1672.257162 Eh
Sum of electronic and thermal Energies -1672.228428 Eh
Sum of electronic and thermal Enthalpies -1672.227484 Eh
Sum of electronic and thermal Free Energies -1672.318915 Eh

Spin

S^2

S**2 before annihilation = 3.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3881 1.7816 6.2183 7.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3367 -125.1787 -185.8153 -10.1548 -15.4730 -9.0430

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