GENERAL INFO

Title: /Complexes 2d-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216354
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C33H45LiN2O6
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: -1852.31765318 Eh
Zero-point correction 0.745805 Eh
Thermal correction to Energy 0.789012 Eh
Thermal correction to Enthalpy 0.789957 Eh
Thermal correction to Gibbs Free Energy 0.666284 Eh
Sum of electronic and zero-point Energies -1851.571848 Eh
Sum of electronic and thermal Energies -1851.528641 Eh
Sum of electronic and thermal Enthalpies -1851.527697 Eh
Sum of electronic and thermal Free Energies -1851.651369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.0036 -6.8249 2.0171 21.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0769 -234.8831 -235.2283 4.6957 -10.1110 -9.8278

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