GENERAL INFO

Title: LiAQ-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Ortuño, Manuel
Formula: C28H28LiN3O4
Calculation type: Single point Structure
Method(s): RM062X
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1556.01193918 Eh
Zero-point correction 0.520580 Eh
Thermal correction to Energy 0.552781 Eh
Thermal correction to Enthalpy 0.553725 Eh
Thermal correction to Gibbs Free Energy 0.452660 Eh
Sum of electronic and zero-point Energies -1555.491359 Eh
Sum of electronic and thermal Energies -1555.459158 Eh
Sum of electronic and thermal Enthalpies -1555.458214 Eh
Sum of electronic and thermal Free Energies -1555.559279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7825 -10.9835 0.5415 11.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3898 -194.1588 -189.9433 15.0660 -5.7811 3.2583

Report data Creative Commons License
This HTML file Creative Commons License