GENERAL INFO

Title: EtOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337422
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C2H6O
Calculation type: Single point Structure
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -154.723179619 Eh
Zero-point correction 0.080021 Eh
Thermal correction to Energy 0.084354 Eh
Thermal correction to Enthalpy 0.085298 Eh
Thermal correction to Gibbs Free Energy 0.054602 Eh
Sum of electronic and zero-point Energies -154.643158 Eh
Sum of electronic and thermal Energies -154.638825 Eh
Sum of electronic and thermal Enthalpies -154.637881 Eh
Sum of electronic and thermal Free Energies -154.668578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3865 1.9724 -0.0021 2.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2065 -20.4492 -19.8922 1.9892 -0.0036 -0.0008

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