GENERAL INFO

Title: /Geom_Opt_SI_Additional ³TS_s13_c2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79415
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C36H53ClN2NiO7PK3
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 3

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: -4812.71996199 Eh

Spin

S^2

S**2 before annihilation = 2.0071

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0922 -5.5191 5.5035 14.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.2640 -328.5126 -336.9296 -16.2502 3.9113 4.6460

JOB |

Energies

Energy Value Units
SCF Done: -4812.71996199 Eh
Zero-point correction 0.848939 Eh
Thermal correction to Energy 0.908108 Eh
Thermal correction to Enthalpy 0.909052 Eh
Thermal correction to Gibbs Free Energy 0.747794 Eh
Sum of electronic and zero-point Energies -4811.871023 Eh
Sum of electronic and thermal Energies -4811.811854 Eh
Sum of electronic and thermal Enthalpies -4811.810910 Eh
Sum of electronic and thermal Free Energies -4811.972168 Eh

Spin

S^2

S**2 before annihilation = 2.0071

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0922 -5.5191 5.5035 14.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.2640 -328.5126 -336.9296 -16.2501 3.9113 4.6460

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