GENERAL INFO

Title: /Geom_Opt ¹B
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79470
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C24H29ClN2Ni
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -1672.86775440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4152 0.1616 2.0273 14.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3489 -144.2027 -187.0778 -0.1586 -9.1708 5.7360

JOB |

Energies

Energy Value Units
SCF Done: -1672.86775440 Eh
Zero-point correction 0.477814 Eh
Thermal correction to Energy 0.506077 Eh
Thermal correction to Enthalpy 0.507021 Eh
Thermal correction to Gibbs Free Energy 0.418322 Eh
Sum of electronic and zero-point Energies -1672.389941 Eh
Sum of electronic and thermal Energies -1672.361677 Eh
Sum of electronic and thermal Enthalpies -1672.360733 Eh
Sum of electronic and thermal Free Energies -1672.449433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4152 0.1616 2.0273 14.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3489 -144.2028 -187.0778 -0.1586 -9.1708 5.7360

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