GENERAL INFO

Title: /Geom_Opt ³Eᴘʀᴄ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79436
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H36N2NiO
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: 0 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: -1444.48435764 Eh

Spin

S^2

S**2 before annihilation = 2.0209

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7730 -1.7294 2.0295 12.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7001 -175.7627 -201.4058 9.2423 -2.6666 6.9769

JOB |

Energies

Energy Value Units
SCF Done: -1444.48436727 Eh

Spin

S^2

S**2 before annihilation = 2.0209

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7408 1.7115 1.9997 12.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8820 -175.3865 -201.5659 9.4437 3.0216 -7.0248

JOB |

Energies

Energy Value Units
SCF Done: -1444.48436727 Eh
Zero-point correction 0.581351 Eh
Thermal correction to Energy 0.615193 Eh
Thermal correction to Enthalpy 0.616137 Eh
Thermal correction to Gibbs Free Energy 0.511575 Eh
Sum of electronic and zero-point Energies -1443.903016 Eh
Sum of electronic and thermal Energies -1443.869174 Eh
Sum of electronic and thermal Enthalpies -1443.868230 Eh
Sum of electronic and thermal Free Energies -1443.972792 Eh

Spin

S^2

S**2 before annihilation = 2.0209

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7408 1.7115 1.9997 12.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8820 -175.3865 -201.5659 9.4437 3.0216 -7.0248

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