GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oh ch3oh-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32895
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3O
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

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: -453.591845258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9846 -0.0631 0.4342 5.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9302 -41.0338 -37.9988 -0.4982 9.7229 -0.1103

JOB |

Energies

Energy Value Units
SCF Done: -453.591845258 Eh
Zero-point correction 0.061151 Eh
Thermal correction to Energy 0.070037 Eh
Thermal correction to Enthalpy 0.070981 Eh
Thermal correction to Gibbs Free Energy 0.025186 Eh
Sum of electronic and zero-point Energies -453.530694 Eh
Sum of electronic and thermal Energies -453.521809 Eh
Sum of electronic and thermal Enthalpies -453.520865 Eh
Sum of electronic and thermal Free Energies -453.566660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9846 -0.0631 0.4342 5.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9302 -41.0338 -37.9988 -0.4982 9.7229 -0.1103

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