GENERAL INFO

Title: /Water/adducts_water/add_ch3br ch3br-cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32704
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

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Energies

Energy Value Units
SCF Done: -513.507292000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7535 0.0177 0.0013 14.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7115 -40.4250 -40.4255 0.0266 0.0032 -0.0000

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Energies

Energy Value Units
SCF Done: -513.507292000 Eh
Zero-point correction 0.037245 Eh
Thermal correction to Energy 0.043038 Eh
Thermal correction to Enthalpy 0.043982 Eh
Thermal correction to Gibbs Free Energy 0.002670 Eh
Sum of electronic and zero-point Energies -513.470047 Eh
Sum of electronic and thermal Energies -513.464254 Eh
Sum of electronic and thermal Enthalpies -513.463310 Eh
Sum of electronic and thermal Free Energies -513.504622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7535 0.0177 0.0013 14.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7115 -40.4250 -40.4255 0.0266 0.0032 -0.0000

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