GENERAL INFO

Title: Limonene_glycol
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65354
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C10H18O2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 353.150 K
Pressure 1.00000 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
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -542.331309082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2972 -1.3190 2.4716 3.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5782 -73.5742 -74.8939 -9.5990 6.1534 2.0974

JOB |

Energies

Energy Value Units
SCF Done: -542.331309082 Eh
Zero-point correction 0.269239 Eh
Thermal correction to Energy 0.286887 Eh
Thermal correction to Enthalpy 0.288005 Eh
Thermal correction to Gibbs Free Energy 0.221249 Eh
Sum of electronic and zero-point Energies -542.062070 Eh
Sum of electronic and thermal Energies -542.044422 Eh
Sum of electronic and thermal Enthalpies -542.043304 Eh
Sum of electronic and thermal Free Energies -542.110060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2972 -1.3190 2.4716 3.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5783 -73.5742 -74.8940 -9.5990 6.1534 2.0974

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