GENERAL INFO

Title: /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32625
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8FO
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: -294.434980880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7777 -2.2888 0.0001 15.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7382 -35.0350 -34.0044 -3.6504 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -294.434980880 Eh
Zero-point correction 0.108570 Eh
Thermal correction to Energy 0.116504 Eh
Thermal correction to Enthalpy 0.117449 Eh
Thermal correction to Gibbs Free Energy 0.074922 Eh
Sum of electronic and zero-point Energies -294.326411 Eh
Sum of electronic and thermal Energies -294.318477 Eh
Sum of electronic and thermal Enthalpies -294.317532 Eh
Sum of electronic and thermal Free Energies -294.360059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7777 -2.2888 0.0001 15.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7382 -35.0350 -34.0044 -3.6504 0.0002 0.0001

Report data Creative Commons License
This HTML file Creative Commons License