GENERAL INFO

Title: Limonene_Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65369
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C11H16O3
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: -654.463109367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4860 0.8213 -1.6392 7.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0041 -83.3351 -79.1109 -5.9655 2.7593 0.6698

JOB |

Energies

Energy Value Units
SCF Done: -654.463109367 Eh
Zero-point correction 0.259338 Eh
Thermal correction to Energy 0.276813 Eh
Thermal correction to Enthalpy 0.277931 Eh
Thermal correction to Gibbs Free Energy 0.211140 Eh
Sum of electronic and zero-point Energies -654.203771 Eh
Sum of electronic and thermal Energies -654.186297 Eh
Sum of electronic and thermal Enthalpies -654.185178 Eh
Sum of electronic and thermal Free Energies -654.251969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4860 0.8214 -1.6392 7.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0041 -83.3351 -79.1109 -5.9655 2.7593 0.6698

Report data Creative Commons License
This HTML file Creative Commons License