GENERAL INFO

Title: 2_LDA_monomer
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Ortuño, Manuel
Formula: C14H30LiNO2
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: -763.984114124 Eh
Zero-point correction 0.434422 Eh
Thermal correction to Energy 0.457525 Eh
Thermal correction to Enthalpy 0.458469 Eh
Thermal correction to Gibbs Free Energy 0.377896 Eh
Sum of electronic and zero-point Energies -763.549692 Eh
Sum of electronic and thermal Energies -763.526589 Eh
Sum of electronic and thermal Enthalpies -763.525645 Eh
Sum of electronic and thermal Free Energies -763.606218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3354 4.7322 0.1437 8.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5490 -98.5289 -112.6112 -9.8055 -1.4736 1.6908

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