GENERAL INFO

Title: /AKS structures/AKS structures - neutral 665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500878
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C24H16FNO
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: -1152.80243744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9809 -6.6045 -2.1061 7.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5118 -147.6848 -137.1106 3.2820 10.2381 -15.7666

JOB |

Energies

Energy Value Units
SCF Done: -1152.80243744 Eh
Zero-point correction 0.336051 Eh
Thermal correction to Energy 0.356943 Eh
Thermal correction to Enthalpy 0.357888 Eh
Thermal correction to Gibbs Free Energy 0.283390 Eh
Sum of electronic and zero-point Energies -1152.466386 Eh
Sum of electronic and thermal Energies -1152.445494 Eh
Sum of electronic and thermal Enthalpies -1152.444550 Eh
Sum of electronic and thermal Free Energies -1152.519048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9809 -6.6045 -2.1061 7.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5118 -147.6848 -137.1105 3.2820 10.2381 -15.7666

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