GENERAL INFO

Title: /Geom_Opt_SI_Additional ¹TS_s4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79430
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H37ClN2NiO
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 1

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: -1905.32914140 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7308 3.1891 8.8013 16.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8912 -168.6865 -239.0400 -2.0275 -15.9870 -6.9196

JOB |

Energies

Energy Value Units
SCF Done: -1905.32914140 Eh
Zero-point correction 0.596370 Eh
Thermal correction to Energy 0.630364 Eh
Thermal correction to Enthalpy 0.631308 Eh
Thermal correction to Gibbs Free Energy 0.529549 Eh
Sum of electronic and zero-point Energies -1904.732772 Eh
Sum of electronic and thermal Energies -1904.698778 Eh
Sum of electronic and thermal Enthalpies -1904.697834 Eh
Sum of electronic and thermal Free Energies -1904.799593 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7308 3.1891 8.8013 16.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8914 -168.6865 -239.0400 -2.0274 -15.9870 -6.9196

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