GENERAL INFO

Title: /Complexes 2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216360
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C32H30LiN3O4
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: -1709.60775274 Eh
Zero-point correction 0.567429 Eh
Thermal correction to Energy 0.602386 Eh
Thermal correction to Enthalpy 0.603330 Eh
Thermal correction to Gibbs Free Energy 0.494694 Eh
Sum of electronic and zero-point Energies -1709.040324 Eh
Sum of electronic and thermal Energies -1709.005367 Eh
Sum of electronic and thermal Enthalpies -1709.004423 Eh
Sum of electronic and thermal Free Energies -1709.113059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9054 -6.8836 0.3650 7.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9618 -201.6271 -221.2100 34.4374 9.2708 0.7347

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