GENERAL INFO

Title: /Geom_Opt TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79469
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C24H29ClN2Ni
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: -1672.85657459 Eh

Energy Value Units
HF -1672.8569349 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9460 -2.2075 5.0727 17.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9822 -142.7210 -190.4161 10.1340 -23.0271 9.5746

JOB |

Energies

Energy Value Units
SCF Done: -1672.86496984 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.1792 -2.6875 3.7946 17.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2742 -144.1036 -187.8909 11.6297 -17.9927 9.2935

JOB |

Energies

Energy Value Units
SCF Done: -1672.86496984 Eh
Zero-point correction 0.477901 Eh
Thermal correction to Energy 0.505753 Eh
Thermal correction to Enthalpy 0.506697 Eh
Thermal correction to Gibbs Free Energy 0.418834 Eh
Sum of electronic and zero-point Energies -1672.387069 Eh
Sum of electronic and thermal Energies -1672.359217 Eh
Sum of electronic and thermal Enthalpies -1672.358272 Eh
Sum of electronic and thermal Free Energies -1672.446136 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.1792 -2.6875 3.7946 17.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2743 -144.1037 -187.8909 11.6296 -17.9927 9.2935

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