GENERAL INFO

Title: /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-nhcho_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32629
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H10NO2
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: -363.883479328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0525 -4.0020 -8.8333 13.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4735 -52.3381 -67.9984 -4.7499 -26.3376 -3.1421

JOB |

Energies

Energy Value Units
SCF Done: -363.883479328 Eh
Zero-point correction 0.141502 Eh
Thermal correction to Energy 0.152254 Eh
Thermal correction to Enthalpy 0.153198 Eh
Thermal correction to Gibbs Free Energy 0.100820 Eh
Sum of electronic and zero-point Energies -363.741977 Eh
Sum of electronic and thermal Energies -363.731225 Eh
Sum of electronic and thermal Enthalpies -363.730281 Eh
Sum of electronic and thermal Free Energies -363.782659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0525 -4.0020 -8.8333 13.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4735 -52.3381 -67.9984 -4.7499 -26.3376 -3.1421

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