GENERAL INFO

Title: /SN2_Vs_CHAA INT1_SN2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95582
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C19H35ClN4Ni
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Generic
Eps= 43.310000
Eps(inf)= 1.880000

JOB |

Energies

Energy Value Units
SCF Done: -1593.69345831 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0103 -5.7598 -0.4100 6.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7456 -156.2040 -133.8855 -5.4137 1.5429 1.3163

JOB |

Energies

Energy Value Units
SCF Done: -1593.69345831 Eh
Zero-point correction 0.542400 Eh
Thermal correction to Energy 0.567940 Eh
Thermal correction to Enthalpy 0.568885 Eh
Thermal correction to Gibbs Free Energy 0.486761 Eh
Sum of electronic and zero-point Energies -1593.151058 Eh
Sum of electronic and thermal Energies -1593.125518 Eh
Sum of electronic and thermal Enthalpies -1593.124574 Eh
Sum of electronic and thermal Free Energies -1593.206697 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0103 -5.7598 -0.4100 6.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7456 -156.2040 -133.8855 -5.4137 1.5429 1.3163

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