GENERAL INFO

Title: /Ligands 1d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216362
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C17H14N2O2
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: -915.855778020 Eh
Zero-point correction 0.277144 Eh
Thermal correction to Energy 0.294559 Eh
Thermal correction to Enthalpy 0.295503 Eh
Thermal correction to Gibbs Free Energy 0.231157 Eh
Sum of electronic and zero-point Energies -915.578634 Eh
Sum of electronic and thermal Energies -915.561219 Eh
Sum of electronic and thermal Enthalpies -915.560275 Eh
Sum of electronic and thermal Free Energies -915.624621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4821 -3.4878 0.0036 4.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9542 -112.0130 -123.7455 -8.5756 0.0036 0.0003

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