GENERAL INFO

Title: /Geom_Opt_SI_Additional ¹TS_s15
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79412
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: -4347.70398621 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4008 -4.8231 3.2458 10.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6509 -250.3956 -290.4103 12.0999 -8.9778 15.8322

JOB |

Energies

Energy Value Units
SCF Done: -4347.70398621 Eh
Zero-point correction 0.611764 Eh
Thermal correction to Energy 0.657702 Eh
Thermal correction to Enthalpy 0.658646 Eh
Thermal correction to Gibbs Free Energy 0.528690 Eh
Sum of electronic and zero-point Energies -4347.092222 Eh
Sum of electronic and thermal Energies -4347.046285 Eh
Sum of electronic and thermal Enthalpies -4347.045340 Eh
Sum of electronic and thermal Free Energies -4347.175297 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4008 -4.8231 3.2458 10.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6509 -250.3956 -290.4103 12.0999 -8.9778 15.8323

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