GENERAL INFO

Title: /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-och2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32630
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H13O2
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: -349.007615497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1463 0.5932 -0.9297 10.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9968 -51.6123 -50.6270 -9.3374 -2.5958 0.1751

JOB |

Energies

Energy Value Units
SCF Done: -349.007615497 Eh
Zero-point correction 0.175553 Eh
Thermal correction to Energy 0.186969 Eh
Thermal correction to Enthalpy 0.187913 Eh
Thermal correction to Gibbs Free Energy 0.134887 Eh
Sum of electronic and zero-point Energies -348.832062 Eh
Sum of electronic and thermal Energies -348.820647 Eh
Sum of electronic and thermal Enthalpies -348.819703 Eh
Sum of electronic and thermal Free Energies -348.872728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1463 0.5932 -0.9297 10.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9968 -51.6123 -50.6270 -9.3374 -2.5958 0.1751

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