GENERAL INFO

Title: /Ligands 1c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216363
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C21H14N2O2
Calculation type: Single point Minimum
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: -1068.22440146 Eh
Zero-point correction 0.302585 Eh
Thermal correction to Energy 0.321628 Eh
Thermal correction to Enthalpy 0.322572 Eh
Thermal correction to Gibbs Free Energy 0.253359 Eh
Sum of electronic and zero-point Energies -1067.921817 Eh
Sum of electronic and thermal Energies -1067.902773 Eh
Sum of electronic and thermal Enthalpies -1067.901829 Eh
Sum of electronic and thermal Free Energies -1067.971042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8984 -2.5347 -0.0005 3.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2648 -127.2384 -148.3650 -15.8472 -0.0031 -0.0008

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