GENERAL INFO

Title: /Ligands 1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216364
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C24H15N3O2
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: -1237.84889712 Eh
Zero-point correction 0.337839 Eh
Thermal correction to Energy 0.359406 Eh
Thermal correction to Enthalpy 0.360350 Eh
Thermal correction to Gibbs Free Energy 0.284747 Eh
Sum of electronic and zero-point Energies -1237.511058 Eh
Sum of electronic and thermal Energies -1237.489491 Eh
Sum of electronic and thermal Enthalpies -1237.488547 Eh
Sum of electronic and thermal Free Energies -1237.564151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0761 0.1514 0.0021 2.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0645 -145.9380 -170.4507 -28.8807 0.0200 0.0015

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