GENERAL INFO

Title: /Water/ch3-EG_LG_water ch3nhcho_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32752
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5NO
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: -209.282527408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0470 -0.0447 -6.2807 6.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5761 -21.9185 -39.1539 2.3961 2.2558 -1.7923

JOB |

Energies

Energy Value Units
SCF Done: -209.282527408 Eh
Zero-point correction 0.074348 Eh
Thermal correction to Energy 0.079208 Eh
Thermal correction to Enthalpy 0.080152 Eh
Thermal correction to Gibbs Free Energy 0.047213 Eh
Sum of electronic and zero-point Energies -209.208179 Eh
Sum of electronic and thermal Energies -209.203319 Eh
Sum of electronic and thermal Enthalpies -209.202375 Eh
Sum of electronic and thermal Free Energies -209.235314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0470 -0.0447 -6.2807 6.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5761 -21.9185 -39.1539 2.3961 2.2558 -1.7923

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