GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och3 ch3och3-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32915
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6F3O
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: -492.907118268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1926 -0.9935 1.2123 8.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4587 -47.1951 -47.2883 6.9631 2.0924 0.1466

JOB |

Energies

Energy Value Units
SCF Done: -492.907118268 Eh
Zero-point correction 0.089249 Eh
Thermal correction to Energy 0.099431 Eh
Thermal correction to Enthalpy 0.100375 Eh
Thermal correction to Gibbs Free Energy 0.050316 Eh
Sum of electronic and zero-point Energies -492.817869 Eh
Sum of electronic and thermal Energies -492.807687 Eh
Sum of electronic and thermal Enthalpies -492.806743 Eh
Sum of electronic and thermal Free Energies -492.856802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1926 -0.9935 1.2123 8.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4587 -47.1951 -47.2883 6.9630 2.0924 0.1466

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