GENERAL INFO

Title: /Complexes 2c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216359
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C29H29LiN2O4
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: -1539.98087963 Eh
Zero-point correction 0.532161 Eh
Thermal correction to Energy 0.564598 Eh
Thermal correction to Enthalpy 0.565542 Eh
Thermal correction to Gibbs Free Energy 0.463614 Eh
Sum of electronic and zero-point Energies -1539.448719 Eh
Sum of electronic and thermal Energies -1539.416281 Eh
Sum of electronic and thermal Enthalpies -1539.415337 Eh
Sum of electronic and thermal Free Energies -1539.517266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8132 -9.0197 0.7683 10.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0801 -187.2161 -198.6821 19.9888 5.7212 4.5245

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