GENERAL INFO

Title: /Geom_Opt_SI_Additional ¹TS_s15_c1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79411
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: -4347.68777855 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9051 1.7997 0.3384 13.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.1154 -236.2350 -264.3776 -8.2449 -9.5324 4.0563

JOB |

Energies

Energy Value Units
SCF Done: -4347.68777855 Eh
Zero-point correction 0.612987 Eh
Thermal correction to Energy 0.658463 Eh
Thermal correction to Enthalpy 0.659407 Eh
Thermal correction to Gibbs Free Energy 0.530335 Eh
Sum of electronic and zero-point Energies -4347.074792 Eh
Sum of electronic and thermal Energies -4347.029315 Eh
Sum of electronic and thermal Enthalpies -4347.028371 Eh
Sum of electronic and thermal Free Energies -4347.157443 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9051 1.7997 0.3384 13.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.1154 -236.2350 -264.3776 -8.2449 -9.5324 4.0563

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