GENERAL INFO

Title: /Geom_Opt ¹J
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79448
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C24H29N2Ni
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: 1 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: -1212.51617180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0006 0.1539 -0.2690 4.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5179 -118.2638 -165.1613 -7.1133 0.4825 3.3606

JOB |

Energies

Energy Value Units
SCF Done: -1212.51617180 Eh
Zero-point correction 0.479207 Eh
Thermal correction to Energy 0.505585 Eh
Thermal correction to Enthalpy 0.506529 Eh
Thermal correction to Gibbs Free Energy 0.421803 Eh
Sum of electronic and zero-point Energies -1212.036965 Eh
Sum of electronic and thermal Energies -1212.010587 Eh
Sum of electronic and thermal Enthalpies -1212.009643 Eh
Sum of electronic and thermal Free Energies -1212.094369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0006 0.1539 -0.2690 4.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5179 -118.2638 -165.1613 -7.1133 0.4825 3.3606

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