GENERAL INFO

Title: /Gaussian Ethanal
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/217026
Program: Gaussian 16 AM64L-G16RevC.01
Author: von Wolff, Niklas
Formula: C2H4O
Calculation type: Geometry optimization Minimum
Method(s): RM06L - 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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -153.701338874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6225 3.1178 3.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.3478 -17.5434 -31.5777 -0.4634 -2.3211 -1.1727

JOB |

Energies

Energy Value Units
SCF Done: -153.701338874 Eh
Zero-point correction 0.055323 Eh
Thermal correction to Energy 0.059209 Eh
Thermal correction to Enthalpy 0.060153 Eh
Thermal correction to Gibbs Free Energy 0.030409 Eh
Sum of electronic and zero-point Energies -153.646016 Eh
Sum of electronic and thermal Energies -153.642130 Eh
Sum of electronic and thermal Enthalpies -153.641186 Eh
Sum of electronic and thermal Free Energies -153.670930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6225 3.1178 3.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.3478 -17.5434 -31.5777 -0.4634 -2.3211 -1.1727

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