GENERAL INFO

Title: /Water/adducts_water/add_ch3cl ch3cl-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32715
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3ClN
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -593.142532149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1524 0.0995 -0.0513 8.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8660 -38.6755 -34.8351 -0.0747 -0.0438 0.4039

JOB |

Energies

Energy Value Units
SCF Done: -593.142532149 Eh
Zero-point correction 0.043230 Eh
Thermal correction to Energy 0.050318 Eh
Thermal correction to Enthalpy 0.051262 Eh
Thermal correction to Gibbs Free Energy 0.009290 Eh
Sum of electronic and zero-point Energies -593.099302 Eh
Sum of electronic and thermal Energies -593.092214 Eh
Sum of electronic and thermal Enthalpies -593.091270 Eh
Sum of electronic and thermal Free Energies -593.133242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1524 0.0995 -0.0513 8.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8660 -38.6755 -34.8351 -0.0747 -0.0438 0.4039

Report data Creative Commons License
This HTML file Creative Commons License