GENERAL INFO

Title: /Water/adducts_water/add_ch3nch33 ch3nch33-och3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32548
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H15NO
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: 0 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: -329.589480742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9901 20.9467 -4.7912 23.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8885 -152.6108 -48.8113 47.4177 -10.8291 24.7200

JOB |

Energies

Energy Value Units
SCF Done: -329.589480742 Eh
Zero-point correction 0.203910 Eh
Thermal correction to Energy 0.214962 Eh
Thermal correction to Enthalpy 0.215906 Eh
Thermal correction to Gibbs Free Energy 0.166055 Eh
Sum of electronic and zero-point Energies -329.385571 Eh
Sum of electronic and thermal Energies -329.374519 Eh
Sum of electronic and thermal Enthalpies -329.373575 Eh
Sum of electronic and thermal Free Energies -329.423426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9901 20.9467 -4.7912 23.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8885 -152.6108 -48.8113 47.4177 -10.8291 24.7200

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