GENERAL INFO

Title: /Water/adducts_water/add_ch3oh ch3oh-och2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32667
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9O2
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: -270.366981757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9760 3.3861 2.5032 6.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7451 -36.4219 -36.6149 -3.4579 -3.0188 0.5526

JOB |

Energies

Energy Value Units
SCF Done: -270.366981757 Eh
Zero-point correction 0.118815 Eh
Thermal correction to Energy 0.127837 Eh
Thermal correction to Enthalpy 0.128781 Eh
Thermal correction to Gibbs Free Energy 0.082977 Eh
Sum of electronic and zero-point Energies -270.248167 Eh
Sum of electronic and thermal Energies -270.239145 Eh
Sum of electronic and thermal Enthalpies -270.238201 Eh
Sum of electronic and thermal Free Energies -270.284004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9760 3.3861 2.5032 6.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7451 -36.4219 -36.6149 -3.4579 -3.0188 0.5526

Report data Creative Commons License
This HTML file Creative Commons License