GENERAL INFO

Title: /Geom_Opt_SI_Additional ²TS_s8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79425
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H37N2NiO
Calculation type: Geometry optimization TS
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: -1445.06193284 Eh

Energy Value Units
HF -1445.0619328 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3336 -0.1398 2.9971 6.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1877 -179.6557 -196.2381 -4.9317 -2.5348 -4.6198

JOB |

Energies

Energy Value Units
SCF Done: -1445.07878691 Eh

Spin

S^2

S**2 before annihilation = 0.7747

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0794 4.4345 2.3529 14.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0965 -172.6387 -202.1472 -14.2772 -10.1507 -5.0971

JOB |

Energies

Energy Value Units
SCF Done: -1445.07878691 Eh
Zero-point correction 0.590354 Eh
Thermal correction to Energy 0.623091 Eh
Thermal correction to Enthalpy 0.624035 Eh
Thermal correction to Gibbs Free Energy 0.523970 Eh
Sum of electronic and zero-point Energies -1444.488433 Eh
Sum of electronic and thermal Energies -1444.455696 Eh
Sum of electronic and thermal Enthalpies -1444.454752 Eh
Sum of electronic and thermal Free Energies -1444.554817 Eh

Spin

S^2

S**2 before annihilation = 0.7747

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0794 4.4345 2.3529 14.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0965 -172.6387 -202.1472 -14.2772 -10.1507 -5.0971

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