GENERAL INFO

Title: /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32626
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H8NO
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: -287.396510980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5373 -0.1850 0.0303 13.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6875 -47.9149 -41.2600 -10.1509 0.0952 0.0428

JOB |

Energies

Energy Value Units
SCF Done: -287.396510980 Eh
Zero-point correction 0.113467 Eh
Thermal correction to Energy 0.123131 Eh
Thermal correction to Enthalpy 0.124075 Eh
Thermal correction to Gibbs Free Energy 0.075247 Eh
Sum of electronic and zero-point Energies -287.283044 Eh
Sum of electronic and thermal Energies -287.273380 Eh
Sum of electronic and thermal Enthalpies -287.272436 Eh
Sum of electronic and thermal Free Energies -287.321264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5373 -0.1850 0.0303 13.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6875 -47.9149 -41.2600 -10.1509 0.0952 0.0428

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