GENERAL INFO

Title: /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-och3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32631
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H11O2
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: -309.678413634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9113 1.7406 -1.6770 10.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1365 -43.9650 -43.5922 -7.0869 -3.7799 -0.1472

JOB |

Energies

Energy Value Units
SCF Done: -309.678413634 Eh
Zero-point correction 0.146873 Eh
Thermal correction to Energy 0.157336 Eh
Thermal correction to Enthalpy 0.158280 Eh
Thermal correction to Gibbs Free Energy 0.107599 Eh
Sum of electronic and zero-point Energies -309.531541 Eh
Sum of electronic and thermal Energies -309.521078 Eh
Sum of electronic and thermal Enthalpies -309.520133 Eh
Sum of electronic and thermal Free Energies -309.570815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9113 1.7406 -1.6770 10.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1365 -43.9650 -43.5922 -7.0869 -3.7799 -0.1472

Report data Creative Commons License
This HTML file Creative Commons License