GENERAL INFO

Title: /Water/adducts_water/add_ch3cl ch3cl-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32720
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3ClI
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

Full point group
Full point group C1 NOp 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: -511.732700202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8776 -0.0039 -0.0000 4.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4996 -46.1873 -46.1889 -0.0081 -0.0003 -0.0000

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Energies

Energy Value Units
SCF Done: -511.732700202 Eh
Zero-point correction 0.038083 Eh
Thermal correction to Energy 0.043622 Eh
Thermal correction to Enthalpy 0.044566 Eh
Thermal correction to Gibbs Free Energy 0.005294 Eh
Sum of electronic and zero-point Energies -511.694617 Eh
Sum of electronic and thermal Energies -511.689078 Eh
Sum of electronic and thermal Enthalpies -511.688134 Eh
Sum of electronic and thermal Free Energies -511.727406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8776 -0.0039 -0.0000 4.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4996 -46.1873 -46.1889 -0.0081 -0.0003 -0.0000

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