GENERAL INFO

Title: /SN2_Vs_CHAA INT2_SN2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95579
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: -1593.68128673 Eh

Spin

S^2

S**2 before annihilation = 1.1651

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.5719 -13.6877 6.8459 24.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6142 -163.7044 -141.9362 10.2083 -11.5730 12.2009

JOB |

Energies

Energy Value Units
SCF Done: -1593.68128673 Eh
Zero-point correction 0.542950 Eh
Thermal correction to Energy 0.569263 Eh
Thermal correction to Enthalpy 0.570207 Eh
Thermal correction to Gibbs Free Energy 0.484687 Eh
Sum of electronic and zero-point Energies -1593.138337 Eh
Sum of electronic and thermal Energies -1593.112024 Eh
Sum of electronic and thermal Enthalpies -1593.111080 Eh
Sum of electronic and thermal Free Energies -1593.196599 Eh

Spin

S^2

S**2 before annihilation = 1.1651

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.5719 -13.6877 6.8459 24.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6142 -163.7044 -141.9362 10.2083 -11.5730 12.2009

Report data Creative Commons License
This HTML file Creative Commons License