GENERAL INFO

Title: /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-nch33_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32632
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C6H17NO
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: -368.936632218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4252 1.5708 -0.9651 3.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9367 -50.1254 -54.7215 -6.8448 3.7428 -0.7237

JOB |

Energies

Energy Value Units
SCF Done: -368.936632218 Eh
Zero-point correction 0.229813 Eh
Thermal correction to Energy 0.242706 Eh
Thermal correction to Enthalpy 0.243650 Eh
Thermal correction to Gibbs Free Energy 0.187503 Eh
Sum of electronic and zero-point Energies -368.706819 Eh
Sum of electronic and thermal Energies -368.693926 Eh
Sum of electronic and thermal Enthalpies -368.692982 Eh
Sum of electronic and thermal Free Energies -368.749129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4252 1.5708 -0.9651 3.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9367 -50.1254 -54.7215 -6.8448 3.7428 -0.7237

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