GENERAL INFO

Title: /Geom_Opt ²L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79444
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: 1 2

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: -1444.41768454 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9670 1.4540 -0.4994 1.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0159 -148.8100 -186.2415 -5.1715 -4.2972 -10.1468

JOB |

Energies

Energy Value Units
SCF Done: -1444.45199376 Eh

Spin

S^2

S**2 before annihilation = 0.7645

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3895 2.2638 -0.0676 2.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6986 -147.0961 -189.4325 0.4280 -0.4089 -0.1028

JOB |

Energies

Energy Value Units
SCF Done: -1444.45199376 Eh
Zero-point correction 0.587811 Eh
Thermal correction to Energy 0.619936 Eh
Thermal correction to Enthalpy 0.620880 Eh
Thermal correction to Gibbs Free Energy 0.521930 Eh
Sum of electronic and zero-point Energies -1443.864183 Eh
Sum of electronic and thermal Energies -1443.832058 Eh
Sum of electronic and thermal Enthalpies -1443.831114 Eh
Sum of electronic and thermal Free Energies -1443.930064 Eh

Spin

S^2

S**2 before annihilation = 0.7645

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3895 2.2638 -0.0676 2.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6986 -147.0961 -189.4325 0.4280 -0.4089 -0.1028

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