GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cl ch3cl-br_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32848
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: -513.499676068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2645 0.0009 -0.0033 6.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3342 -41.4958 -41.4963 0.0009 -0.0036 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -513.499676068 Eh
Zero-point correction 0.037970 Eh
Thermal correction to Energy 0.043507 Eh
Thermal correction to Enthalpy 0.044452 Eh
Thermal correction to Gibbs Free Energy 0.006054 Eh
Sum of electronic and zero-point Energies -513.461706 Eh
Sum of electronic and thermal Energies -513.456169 Eh
Sum of electronic and thermal Enthalpies -513.455224 Eh
Sum of electronic and thermal Free Energies -513.493622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2645 0.0009 -0.0033 6.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3342 -41.4958 -41.4963 0.0009 -0.0036 -0.0004

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