GENERAL INFO

Title: /Water/adducts_water/add_ch3oh ch3oh-och3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32660
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7O2
Calculation type: Geometry optimization Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -231.037752072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1743 -0.7698 2.0893 10.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0762 -30.1712 -27.9502 -1.1017 5.3728 -0.5381

JOB |

Energies

Energy Value Units
SCF Done: -231.037752072 Eh
Zero-point correction 0.090194 Eh
Thermal correction to Energy 0.098250 Eh
Thermal correction to Enthalpy 0.099194 Eh
Thermal correction to Gibbs Free Energy 0.055995 Eh
Sum of electronic and zero-point Energies -230.947558 Eh
Sum of electronic and thermal Energies -230.939503 Eh
Sum of electronic and thermal Enthalpies -230.938558 Eh
Sum of electronic and thermal Free Energies -230.981757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1743 -0.7698 2.0893 10.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0762 -30.1712 -27.9502 -1.1017 5.3728 -0.5381

Report data Creative Commons License
This HTML file Creative Commons License