GENERAL INFO

Title: /Complexes 2d-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216356
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C21H21LiN2O3
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
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1155.22703159 Eh
Zero-point correction 0.386365 Eh
Thermal correction to Energy 0.411141 Eh
Thermal correction to Enthalpy 0.412085 Eh
Thermal correction to Gibbs Free Energy 0.328353 Eh
Sum of electronic and zero-point Energies -1154.840667 Eh
Sum of electronic and thermal Energies -1154.815891 Eh
Sum of electronic and thermal Enthalpies -1154.814946 Eh
Sum of electronic and thermal Free Energies -1154.898678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4780 6.9714 1.0487 11.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5657 -136.5200 -150.1703 5.2645 5.8876 -2.2267

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