GENERAL INFO

Title: /Water/adducts_water/add_ch3cl ch3cl-nh2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32714
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5ClN
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: -556.196945612

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9412 6.0178 2.4194 11.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8239 -43.4963 -32.5778 18.8010 9.5279 -2.5302

JOB |

Energies

Energy Value Units
SCF Done: -556.196945612
Zero-point correction 0.058259 Eh
Thermal correction to Energy 0.065602 Eh
Thermal correction to Enthalpy 0.066546 Eh
Thermal correction to Gibbs Free Energy 0.026527 Eh
Sum of electronic and zero-point Energies -556.138686 Eh
Sum of electronic and thermal Energies -556.131343 Eh
Sum of electronic and thermal Enthalpies -556.130399 Eh
Sum of electronic and thermal Free Energies -556.170418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9412 6.0178 2.4194 11.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8239 -43.4963 -32.5778 18.8010 9.5279 -2.5302

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