GENERAL INFO

Title: /Geom_Opt ³J
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79449
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C24H29N2Ni
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 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: -1212.52610835 Eh

Spin

S^2

S**2 before annihilation = 2.0096

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8490 0.0327 -0.0294 5.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7381 -121.0623 -164.7939 -11.0379 0.5538 2.2197

JOB |

Energies

Energy Value Units
SCF Done: -1212.52610835 Eh
Zero-point correction 0.478336 Eh
Thermal correction to Energy 0.505169 Eh
Thermal correction to Enthalpy 0.506113 Eh
Thermal correction to Gibbs Free Energy 0.419209 Eh
Sum of electronic and zero-point Energies -1212.047772 Eh
Sum of electronic and thermal Energies -1212.020940 Eh
Sum of electronic and thermal Enthalpies -1212.019996 Eh
Sum of electronic and thermal Free Energies -1212.106899 Eh

Spin

S^2

S**2 before annihilation = 2.0096

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8490 0.0327 -0.0294 5.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7381 -121.0623 -164.7939 -11.0379 0.5538 2.2197

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