GENERAL INFO

Title: /Geom_Opt_SI_Additional ²TS_s9
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79424
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: -1445.07444944 Eh

Spin

S^2

S**2 before annihilation = 0.7670

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1565 -0.9024 1.0131 11.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4264 -167.6269 -201.7063 -1.2225 2.8925 -0.5311

JOB |

Energies

Energy Value Units
SCF Done: -1445.07444944 Eh
Zero-point correction 0.591266 Eh
Thermal correction to Energy 0.624435 Eh
Thermal correction to Enthalpy 0.625380 Eh
Thermal correction to Gibbs Free Energy 0.522405 Eh
Sum of electronic and zero-point Energies -1444.483184 Eh
Sum of electronic and thermal Energies -1444.450014 Eh
Sum of electronic and thermal Enthalpies -1444.449070 Eh
Sum of electronic and thermal Free Energies -1444.552044 Eh

Spin

S^2

S**2 before annihilation = 0.7670

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1565 -0.9024 1.0131 11.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4264 -167.6269 -201.7063 -1.2225 2.8925 -0.5311

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