GENERAL INFO

Title: /SN2_Vs_CHAA INT2_CHAA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95581
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: -1593.69179826 Eh

Spin

S^2

S**2 before annihilation = 1.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0149 -2.5202 9.9717 13.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7862 -133.6477 -157.8949 3.1100 -0.4091 4.9063

JOB |

Energies

Energy Value Units
SCF Done: -1593.69179826 Eh
Zero-point correction 0.539654 Eh
Thermal correction to Energy 0.567368 Eh
Thermal correction to Enthalpy 0.568313 Eh
Thermal correction to Gibbs Free Energy 0.479682 Eh
Sum of electronic and zero-point Energies -1593.152144 Eh
Sum of electronic and thermal Energies -1593.124430 Eh
Sum of electronic and thermal Enthalpies -1593.123486 Eh
Sum of electronic and thermal Free Energies -1593.212117 Eh

Spin

S^2

S**2 before annihilation = 1.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0149 -2.5202 9.9717 13.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7862 -133.6477 -157.8949 3.1100 -0.4091 4.9063

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