GENERAL INFO

Title: /Ligands 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216365
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C20H13N3O2
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: -1084.25975238 Eh
Zero-point correction 0.290790 Eh
Thermal correction to Energy 0.309704 Eh
Thermal correction to Enthalpy 0.310648 Eh
Thermal correction to Gibbs Free Energy 0.241419 Eh
Sum of electronic and zero-point Energies -1083.968962 Eh
Sum of electronic and thermal Energies -1083.950048 Eh
Sum of electronic and thermal Enthalpies -1083.949104 Eh
Sum of electronic and thermal Free Energies -1084.018333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1883 0.0993 0.0009 2.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6190 -132.9138 -146.5196 28.2326 -0.0024 0.0006

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