GENERAL INFO

Title: /Geom_Opt ²Fᴘʀᴄ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79439
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H36ClN2NiO
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 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: -1904.76230453 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1954 9.3116 -4.3672 15.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6867 -203.0896 -210.4207 -26.9898 11.4959 11.5038

JOB |

Energies

Energy Value Units
SCF Done: -1904.76296489 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0754 10.9408 1.8840 15.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2044 -213.6414 -207.3645 31.0906 8.8426 -11.5606

JOB |

Energies

Energy Value Units
SCF Done: -1904.76296489 Eh
Zero-point correction 0.584610 Eh
Thermal correction to Energy 0.619664 Eh
Thermal correction to Enthalpy 0.620608 Eh
Thermal correction to Gibbs Free Energy 0.513852 Eh
Sum of electronic and zero-point Energies -1904.178355 Eh
Sum of electronic and thermal Energies -1904.143301 Eh
Sum of electronic and thermal Enthalpies -1904.142357 Eh
Sum of electronic and thermal Free Energies -1904.249113 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0755 10.9408 1.8840 15.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2043 -213.6414 -207.3645 31.0906 8.8425 -11.5606

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