GENERAL INFO

Title: /Complexes 2d-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216355
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C29H37LiN2O5
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: -1619.95176955 Eh
Zero-point correction 0.626231 Eh
Thermal correction to Energy 0.663125 Eh
Thermal correction to Enthalpy 0.664069 Eh
Thermal correction to Gibbs Free Energy 0.553729 Eh
Sum of electronic and zero-point Energies -1619.325539 Eh
Sum of electronic and thermal Energies -1619.288645 Eh
Sum of electronic and thermal Enthalpies -1619.287701 Eh
Sum of electronic and thermal Free Energies -1619.398040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6989 -2.6462 0.7234 18.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3617 -195.8153 -206.8821 -24.6141 2.6991 -2.0307

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