GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3f ch3f-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33186
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3FN
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: -232.778940102

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4155 0.2985 0.0201 9.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0122 -28.6368 -26.4778 0.9589 0.1415 -0.0816

JOB |

Energies

Energy Value Units
SCF Done: -232.778940102
Zero-point correction 0.044715 Eh
Thermal correction to Energy 0.051660 Eh
Thermal correction to Enthalpy 0.052604 Eh
Thermal correction to Gibbs Free Energy 0.010966 Eh
Sum of electronic and zero-point Energies -232.734225 Eh
Sum of electronic and thermal Energies -232.727280 Eh
Sum of electronic and thermal Enthalpies -232.726336 Eh
Sum of electronic and thermal Free Energies -232.767974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4155 0.2985 0.0201 9.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0122 -28.6368 -26.4778 0.9589 0.1415 -0.0816

Report data Creative Commons License
This HTML file Creative Commons License