GENERAL INFO

Title: /Water/adducts_water/add_ch3cl ch3cl-cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32722
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3Cl2
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: -960.559625821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4485 -0.0600 -0.0505 10.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2006 -37.4290 -37.4292 -0.0174 0.0717 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -960.559625821 Eh
Zero-point correction 0.037980 Eh
Thermal correction to Energy 0.043577 Eh
Thermal correction to Enthalpy 0.044522 Eh
Thermal correction to Gibbs Free Energy 0.006369 Eh
Sum of electronic and zero-point Energies -960.521646 Eh
Sum of electronic and thermal Energies -960.516048 Eh
Sum of electronic and thermal Enthalpies -960.515104 Eh
Sum of electronic and thermal Free Energies -960.553257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4485 -0.0600 -0.0505 10.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2006 -37.4290 -37.4292 -0.0174 0.0717 -0.0006

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