GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3br ch3br-f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32864
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3BrF
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: -153.121078924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6642 -0.0068 0.0125 15.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0292 -30.5957 -30.5962 0.0178 -0.0334 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -153.121078924 Eh
Zero-point correction 0.038175 Eh
Thermal correction to Energy 0.043273 Eh
Thermal correction to Enthalpy 0.044217 Eh
Thermal correction to Gibbs Free Energy 0.008989 Eh
Sum of electronic and zero-point Energies -153.082904 Eh
Sum of electronic and thermal Energies -153.077806 Eh
Sum of electronic and thermal Enthalpies -153.076861 Eh
Sum of electronic and thermal Free Energies -153.112090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6642 -0.0068 0.0125 15.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0292 -30.5957 -30.5962 0.0178 -0.0334 0.0004

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