GENERAL INFO

Title: /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32635
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: -270.377603306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2300 2.0366 0.0025 13.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2830 -37.4415 -36.5059 -4.4968 0.0072 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -270.377603306 Eh
Zero-point correction 0.117652 Eh
Thermal correction to Energy 0.127018 Eh
Thermal correction to Enthalpy 0.127963 Eh
Thermal correction to Gibbs Free Energy 0.082203 Eh
Sum of electronic and zero-point Energies -270.259951 Eh
Sum of electronic and thermal Energies -270.250585 Eh
Sum of electronic and thermal Enthalpies -270.249641 Eh
Sum of electronic and thermal Free Energies -270.295400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2300 2.0366 0.0025 13.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2830 -37.4415 -36.5059 -4.4968 0.0072 -0.0003

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