GENERAL INFO

Title: /Geom_Opt_SI_Additional ¹TS_s15_c2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79410
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H37ClN2NiO5PK3
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: -4347.68977648 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8842 4.8981 -6.1476 11.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4987 -236.7488 -316.7958 -4.7975 -7.3595 14.7222

JOB |

Energies

Energy Value Units
SCF Done: -4347.68977648 Eh
Zero-point correction 0.611263 Eh
Thermal correction to Energy 0.657038 Eh
Thermal correction to Enthalpy 0.657982 Eh
Thermal correction to Gibbs Free Energy 0.529700 Eh
Sum of electronic and zero-point Energies -4347.078513 Eh
Sum of electronic and thermal Energies -4347.032738 Eh
Sum of electronic and thermal Enthalpies -4347.031794 Eh
Sum of electronic and thermal Free Energies -4347.160077 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8842 4.8981 -6.1476 11.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4987 -236.7488 -316.7958 -4.7975 -7.3595 14.7222

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