GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3br ch3br-cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32865
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -513.504954180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7644 -0.0164 0.0137 14.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4951 -40.4551 -40.4558 -0.0247 0.0232 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -513.504954180 Eh
Zero-point correction 0.037481 Eh
Thermal correction to Energy 0.043115 Eh
Thermal correction to Enthalpy 0.044059 Eh
Thermal correction to Gibbs Free Energy 0.004443 Eh
Sum of electronic and zero-point Energies -513.467473 Eh
Sum of electronic and thermal Energies -513.461840 Eh
Sum of electronic and thermal Enthalpies -513.460895 Eh
Sum of electronic and thermal Free Energies -513.500511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7644 -0.0164 0.0137 14.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4951 -40.4551 -40.4558 -0.0247 0.0232 0.0006

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