GENERAL INFO

Title: /AKS structures/AKS structures - neutral 669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500881
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C24H16ClNO
Calculation type: Geometry optimization Minimum
Method(s): wB97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1513.12024331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1853 -5.1785 -3.4986 6.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6928 -155.8778 -147.9188 13.2859 11.9951 -12.1745

JOB |

Energies

Energy Value Units
SCF Done: -1513.12024331 Eh
Zero-point correction 0.334890 Eh
Thermal correction to Energy 0.356126 Eh
Thermal correction to Enthalpy 0.357071 Eh
Thermal correction to Gibbs Free Energy 0.281785 Eh
Sum of electronic and zero-point Energies -1512.785353 Eh
Sum of electronic and thermal Energies -1512.764117 Eh
Sum of electronic and thermal Enthalpies -1512.763173 Eh
Sum of electronic and thermal Free Energies -1512.838458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1853 -5.1785 -3.4986 6.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6928 -155.8779 -147.9188 13.2859 11.9951 -12.1745

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