GENERAL INFO

Title: /Water/adducts_water/add_ch3och3 ch3och3-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32641
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6NO
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: -248.067081566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2909 -0.2368 0.0301 13.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5243 -41.2250 -34.8163 -9.7905 0.0950 0.0416

JOB |

Energies

Energy Value Units
SCF Done: -248.067081566 Eh
Zero-point correction 0.085186 Eh
Thermal correction to Energy 0.093591 Eh
Thermal correction to Enthalpy 0.094535 Eh
Thermal correction to Gibbs Free Energy 0.049299 Eh
Sum of electronic and zero-point Energies -247.981896 Eh
Sum of electronic and thermal Energies -247.973491 Eh
Sum of electronic and thermal Enthalpies -247.972547 Eh
Sum of electronic and thermal Free Energies -248.017782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2909 -0.2368 0.0301 13.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5243 -41.2250 -34.8163 -9.7905 0.0950 0.0416

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