GENERAL INFO

Title: /Water/adducts_water/add_ch3och3 ch3och3-och2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32650
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: -309.679190041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1660 5.1501 4.5731 9.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6938 -46.2080 -44.3378 6.2367 2.5576 -1.5836

JOB |

Energies

Energy Value Units
SCF Done: -309.679190041 Eh
Zero-point correction 0.147472 Eh
Thermal correction to Energy 0.157553 Eh
Thermal correction to Enthalpy 0.158497 Eh
Thermal correction to Gibbs Free Energy 0.109246 Eh
Sum of electronic and zero-point Energies -309.531718 Eh
Sum of electronic and thermal Energies -309.521637 Eh
Sum of electronic and thermal Enthalpies -309.520693 Eh
Sum of electronic and thermal Free Energies -309.569944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1660 5.1501 4.5731 9.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6938 -46.2080 -44.3378 6.2367 2.5576 -1.5836

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