GENERAL INFO

Title: Ethanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193704
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C2H6O
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 50.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -154.952432732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1115 1.9362 0.0001 1.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7466 -20.8945 -20.3206 -2.2445 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -154.952432732 Eh
Zero-point correction 0.079471 Eh
Thermal correction to Energy 0.085569 Eh
Thermal correction to Enthalpy 0.086751 Eh
Thermal correction to Gibbs Free Energy 0.050788 Eh
Sum of electronic and zero-point Energies -154.872962 Eh
Sum of electronic and thermal Energies -154.866864 Eh
Sum of electronic and thermal Enthalpies -154.865682 Eh
Sum of electronic and thermal Free Energies -154.901645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1115 1.9362 0.0001 1.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7466 -20.8945 -20.3206 -2.2445 -0.0003 0.0001

Report data Creative Commons License
This HTML file Creative Commons License