GENERAL INFO

Title: /Water/TS_water ch3f-och3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32265
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6FO
Calculation type: Geometry optimization TS
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -255.043673866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4142 -2.4083 0.0001 3.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9216 -31.4848 -28.0267 -7.3953 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -255.043673866 Eh
Zero-point correction 0.077916 Eh
Thermal correction to Energy 0.084036 Eh
Thermal correction to Enthalpy 0.084980 Eh
Thermal correction to Gibbs Free Energy 0.048631 Eh
Sum of electronic and zero-point Energies -254.965757 Eh
Sum of electronic and thermal Energies -254.959638 Eh
Sum of electronic and thermal Enthalpies -254.958694 Eh
Sum of electronic and thermal Free Energies -254.995043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4142 -2.4083 0.0001 3.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9216 -31.4848 -28.0267 -7.3953 0.0002 0.0001

Report data Creative Commons License
This HTML file Creative Commons License