GENERAL INFO

Title: /OH_borane/CO_2CHF2 Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446595
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H13CsF2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -645.148866972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6021 6.3600 10.3525 12.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2456 -85.9838 -102.0696 -3.1372 -20.2898 -11.5597

JOB |

Energies

Energy Value Units
SCF Done: -645.148866972 Eh
Zero-point correction 0.198655 Eh
Thermal correction to Energy 0.213908 Eh
Thermal correction to Enthalpy 0.214852 Eh
Thermal correction to Gibbs Free Energy 0.152236 Eh
Sum of electronic and zero-point Energies -644.950212 Eh
Sum of electronic and thermal Energies -644.934959 Eh
Sum of electronic and thermal Enthalpies -644.934014 Eh
Sum of electronic and thermal Free Energies -644.996631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6021 6.3600 10.3525 12.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2456 -85.9838 -102.0696 -3.1372 -20.2898 -11.5597

Report data Creative Commons License
This HTML file Creative Commons License