GENERAL INFO

Title: /SN2_Vs_CHAA INT1_CHAA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95583
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: -1593.68351153 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9304 0.1049 0.8410 7.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8403 -137.2762 -142.5534 2.0632 0.8352 -3.8356

JOB |

Energies

Energy Value Units
SCF Done: -1593.68351153 Eh
Zero-point correction 0.541370 Eh
Thermal correction to Energy 0.568386 Eh
Thermal correction to Enthalpy 0.569331 Eh
Thermal correction to Gibbs Free Energy 0.478367 Eh
Sum of electronic and zero-point Energies -1593.142141 Eh
Sum of electronic and thermal Energies -1593.115125 Eh
Sum of electronic and thermal Enthalpies -1593.114181 Eh
Sum of electronic and thermal Free Energies -1593.205144 Eh

Spin

S^2

S**2 before annihilation = 0.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9304 0.1049 0.8410 7.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8403 -137.2762 -142.5534 2.0632 0.8352 -3.8356

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