GENERAL INFO

Title: /Water/adducts_water/add_ch3nch33 ch3nch33-och2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32549
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: -368.919335648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0919 22.3598 -2.5682 23.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4394 -184.3142 -52.4901 38.8998 -3.6916 13.2498

JOB |

Energies

Energy Value Units
SCF Done: -368.919335648 Eh
Zero-point correction 0.232741 Eh
Thermal correction to Energy 0.244690 Eh
Thermal correction to Enthalpy 0.245634 Eh
Thermal correction to Gibbs Free Energy 0.193817 Eh
Sum of electronic and zero-point Energies -368.686594 Eh
Sum of electronic and thermal Energies -368.674646 Eh
Sum of electronic and thermal Enthalpies -368.673702 Eh
Sum of electronic and thermal Free Energies -368.725519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0919 22.3598 -2.5682 23.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4394 -184.3142 -52.4901 38.8998 -3.6916 13.2498

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