GENERAL INFO

Title: /Water/adducts_water/add_ch3br ch3br-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32705
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: -390.935781326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9792 0.0287 0.9968 11.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9631 -50.1122 -50.0824 -0.0118 -3.0294 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -390.935781326 Eh
Zero-point correction 0.046553 Eh
Thermal correction to Energy 0.055700 Eh
Thermal correction to Enthalpy 0.056644 Eh
Thermal correction to Gibbs Free Energy 0.005899 Eh
Sum of electronic and zero-point Energies -390.889229 Eh
Sum of electronic and thermal Energies -390.880082 Eh
Sum of electronic and thermal Enthalpies -390.879138 Eh
Sum of electronic and thermal Free Energies -390.929882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9792 0.0287 0.9968 11.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9630 -50.1122 -50.0824 -0.0119 -3.0294 -0.0040

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