GENERAL INFO

Title: /Water/adducts_water/add_ch3cl ch3cl-br_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32723
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3BrCl
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: -513.500264315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2821 0.0023 -0.0065 6.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1579 -41.4831 -41.4832 -0.0032 0.0068 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -513.500264315 Eh
Zero-point correction 0.037994 Eh
Thermal correction to Energy 0.043511 Eh
Thermal correction to Enthalpy 0.044455 Eh
Thermal correction to Gibbs Free Energy 0.006216 Eh
Sum of electronic and zero-point Energies -513.462270 Eh
Sum of electronic and thermal Energies -513.456753 Eh
Sum of electronic and thermal Enthalpies -513.455809 Eh
Sum of electronic and thermal Free Energies -513.494048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2821 0.0023 -0.0065 6.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1579 -41.4831 -41.4832 -0.0032 0.0068 0.0001

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