GENERAL INFO

Title: 1_LDA_dimer
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Ortuño, Manuel
Formula: C20H44Li2N2O2
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
Zero-point correction 0.631761 Eh
Thermal correction to Energy 0.666036 Eh
Thermal correction to Enthalpy 0.666980 Eh
Thermal correction to Gibbs Free Energy 0.564303 Eh
Sum of electronic and zero-point Energies -1062.641037 Eh
Sum of electronic and thermal Energies -1062.606762 Eh
Sum of electronic and thermal Enthalpies -1062.605818 Eh
Sum of electronic and thermal Free Energies -1062.708495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4853 -0.4163 -0.5389 0.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5699 -171.4582 -165.1617 -0.8670 0.1294 -0.2263

Report data Creative Commons License
This HTML file Creative Commons License