GENERAL INFO

Title: /Water/adducts_water/add_ch3cf3 ch3cf3_br_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32589
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3BrF3
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

JOB |

Energies

Energy Value Units
SCF Done: -391.036909000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6862 2.6497 0.0000 10.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7248 -47.9524 -50.4271 2.9156 -0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -391.036909000 Eh
Zero-point correction 0.051972 Eh
Thermal correction to Energy 0.059261 Eh
Thermal correction to Enthalpy 0.060206 Eh
Thermal correction to Gibbs Free Energy 0.016422 Eh
Sum of electronic and zero-point Energies -390.984937 Eh
Sum of electronic and thermal Energies -390.977648 Eh
Sum of electronic and thermal Enthalpies -390.976703 Eh
Sum of electronic and thermal Free Energies -391.020487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6862 2.6497 0.0000 10.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7248 -47.9524 -50.4271 2.9156 -0.0001 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License