GENERAL INFO

Title: /Water/adducts_water/add_ch3och3 ch3och3-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32652
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7O2
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: -231.048186654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0449 2.0306 0.0025 13.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9809 -30.8317 -30.0615 -3.9691 0.0073 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -231.048186654 Eh
Zero-point correction 0.089321 Eh
Thermal correction to Energy 0.097463 Eh
Thermal correction to Enthalpy 0.098407 Eh
Thermal correction to Gibbs Free Energy 0.056049 Eh
Sum of electronic and zero-point Energies -230.958866 Eh
Sum of electronic and thermal Energies -230.950724 Eh
Sum of electronic and thermal Enthalpies -230.949780 Eh
Sum of electronic and thermal Free Energies -230.992138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0449 2.0306 0.0025 13.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9809 -30.8317 -30.0615 -3.9691 0.0073 -0.0003

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