GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3f ch3f-br_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33190
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: -153.137860191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9227 -0.0023 -0.0029 3.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4410 -33.0956 -33.0963 -0.0068 -0.0089 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -153.137860191 Eh
Zero-point correction 0.039436 Eh
Thermal correction to Energy 0.044750 Eh
Thermal correction to Enthalpy 0.045694 Eh
Thermal correction to Gibbs Free Energy 0.008792 Eh
Sum of electronic and zero-point Energies -153.098424 Eh
Sum of electronic and thermal Energies -153.093110 Eh
Sum of electronic and thermal Enthalpies -153.092166 Eh
Sum of electronic and thermal Free Energies -153.129068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9227 -0.0023 -0.0029 3.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4410 -33.0956 -33.0963 -0.0068 -0.0089 0.0001

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