GENERAL INFO

Title: /SN2_Vs_CHAA TS_CHAA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95584
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C19H35ClN4Ni
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: 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: -1593.66897654 Eh

Spin

S^2

S**2 before annihilation = 1.2697

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2667 0.1498 -4.9719 13.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2827 -132.9921 -145.7199 0.1658 0.3935 0.1273

JOB |

Energies

Energy Value Units
SCF Done: -1593.66897654 Eh
Zero-point correction 0.540334 Eh
Thermal correction to Energy 0.566749 Eh
Thermal correction to Enthalpy 0.567694 Eh
Thermal correction to Gibbs Free Energy 0.478597 Eh
Sum of electronic and zero-point Energies -1593.128643 Eh
Sum of electronic and thermal Energies -1593.102227 Eh
Sum of electronic and thermal Enthalpies -1593.101283 Eh
Sum of electronic and thermal Free Energies -1593.190379 Eh

Spin

S^2

S**2 before annihilation = 1.2697

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2667 0.1498 -4.9719 13.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2827 -132.9922 -145.7199 0.1659 0.3935 0.1273

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