GENERAL INFO

Title: /Water/adducts_water/add_ch3och3 ch3och3-nhcho_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32649
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8NO2
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: -324.554041607

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2110 -4.0604 -8.8711 13.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1830 -46.3521 -61.6873 -5.7820 -26.5688 -3.4229

JOB |

Energies

Energy Value Units
SCF Done: -324.554041607
Zero-point correction 0.113191 Eh
Thermal correction to Energy 0.122714 Eh
Thermal correction to Enthalpy 0.123658 Eh
Thermal correction to Gibbs Free Energy 0.074282 Eh
Sum of electronic and zero-point Energies -324.440851 Eh
Sum of electronic and thermal Energies -324.431327 Eh
Sum of electronic and thermal Enthalpies -324.430383 Eh
Sum of electronic and thermal Free Energies -324.479759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2110 -4.0604 -8.8711 13.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1830 -46.3521 -61.6873 -5.7820 -26.5688 -3.4229

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