GENERAL INFO

Title: /AKS structures/AKS structures - protonated H-665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500888
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C24H17FNO
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1153.23644081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2583 0.6863 -1.9872 3.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2814 -110.3372 -117.3683 4.7205 17.5306 -16.2634

JOB |

Energies

Energy Value Units
SCF Done: -1153.23644081 Eh
Zero-point correction 0.349087 Eh
Thermal correction to Energy 0.370012 Eh
Thermal correction to Enthalpy 0.370956 Eh
Thermal correction to Gibbs Free Energy 0.297292 Eh
Sum of electronic and zero-point Energies -1152.887354 Eh
Sum of electronic and thermal Energies -1152.866429 Eh
Sum of electronic and thermal Enthalpies -1152.865485 Eh
Sum of electronic and thermal Free Energies -1152.939149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2583 0.6863 -1.9872 3.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2814 -110.3372 -117.3683 4.7205 17.5305 -16.2634

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