GENERAL INFO

Title: /Water/adducts_water/add_ch3och3 ch3och3-nh2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32643
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H8NO
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: -211.121344579

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3114 6.7452 0.5891 13.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0544 -43.6373 -31.9190 17.9926 13.2992 -2.7917

JOB |

Energies

Energy Value Units
SCF Done: -211.121344579
Zero-point correction 0.100106 Eh
Thermal correction to Energy 0.108836 Eh
Thermal correction to Enthalpy 0.109781 Eh
Thermal correction to Gibbs Free Energy 0.066065 Eh
Sum of electronic and zero-point Energies -211.021238 Eh
Sum of electronic and thermal Energies -211.012508 Eh
Sum of electronic and thermal Enthalpies -211.011564 Eh
Sum of electronic and thermal Free Energies -211.055280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3114 6.7452 0.5891 13.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0544 -43.6373 -31.9190 17.9926 13.2992 -2.7917

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