GENERAL INFO

Title: /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-nh2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32636
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H10NO
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: -250.450785441

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4532 6.7999 0.4047 13.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2179 -50.0752 -38.1848 18.0101 13.4155 -2.6936

JOB |

Energies

Energy Value Units
SCF Done: -250.450785442
Zero-point correction 0.128369 Eh
Thermal correction to Energy 0.138359 Eh
Thermal correction to Enthalpy 0.139303 Eh
Thermal correction to Gibbs Free Energy 0.091949 Eh
Sum of electronic and zero-point Energies -250.322416 Eh
Sum of electronic and thermal Energies -250.312427 Eh
Sum of electronic and thermal Enthalpies -250.311483 Eh
Sum of electronic and thermal Free Energies -250.358837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4532 6.7999 0.4047 13.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2179 -50.0752 -38.1848 18.0101 13.4155 -2.6936

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