GENERAL INFO

Title: /Geom_Opt ¹A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79471
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C26H36N2Ni
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: -1293.07930904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5985 0.0000 0.0001 6.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6443 -156.4402 -190.4011 0.0001 -0.0001 0.1966

JOB |

Energies

Energy Value Units
SCF Done: -1293.07930904 Eh
Zero-point correction 0.568000 Eh
Thermal correction to Energy 0.597175 Eh
Thermal correction to Enthalpy 0.598119 Eh
Thermal correction to Gibbs Free Energy 0.509299 Eh
Sum of electronic and zero-point Energies -1292.511309 Eh
Sum of electronic and thermal Energies -1292.482134 Eh
Sum of electronic and thermal Enthalpies -1292.481190 Eh
Sum of electronic and thermal Free Energies -1292.570010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5985 0.0000 0.0001 6.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6444 -156.4402 -190.4011 0.0001 -0.0001 0.1966

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