GENERAL INFO

Title: /AKS structures/AKS structures - neutral 668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500880
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: -1513.12341123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5367 -6.7932 -2.2273 7.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2767 -155.8130 -144.7902 2.3407 9.4088 -16.2574

JOB |

Energies

Energy Value Units
SCF Done: -1513.12341123 Eh
Zero-point correction 0.334581 Eh
Thermal correction to Energy 0.355893 Eh
Thermal correction to Enthalpy 0.356837 Eh
Thermal correction to Gibbs Free Energy 0.280869 Eh
Sum of electronic and zero-point Energies -1512.788830 Eh
Sum of electronic and thermal Energies -1512.767519 Eh
Sum of electronic and thermal Enthalpies -1512.766574 Eh
Sum of electronic and thermal Free Energies -1512.842542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5367 -6.7932 -2.2273 7.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2767 -155.8131 -144.7902 2.3407 9.4088 -16.2575

Report data Creative Commons License
This HTML file Creative Commons License