GENERAL INFO

Title: /Water/adducts_water/add_ch3f ch3f-sch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32735
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6FS
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -578.052011310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9541 0.7017 -0.4992 6.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7409 -39.3733 -39.5358 0.0768 -0.5880 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -578.052011310 Eh
Zero-point correction 0.076137 Eh
Thermal correction to Energy 0.084340 Eh
Thermal correction to Enthalpy 0.085284 Eh
Thermal correction to Gibbs Free Energy 0.039700 Eh
Sum of electronic and zero-point Energies -577.975874 Eh
Sum of electronic and thermal Energies -577.967671 Eh
Sum of electronic and thermal Enthalpies -577.966727 Eh
Sum of electronic and thermal Free Energies -578.012311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9541 0.7017 -0.4992 6.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7409 -39.3733 -39.5358 0.0768 -0.5880 -0.0061

Report data Creative Commons License
This HTML file Creative Commons License