GENERAL INFO

Title: /AKS structures/AKS structures - neutral 667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500879
Program: Gaussian 16 ES64L-G16RevC.01
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: -1152.80156179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1706 -5.0270 -2.7840 5.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8981 -147.5320 -139.4984 12.9492 14.2075 -11.4833

JOB |

Energies

Energy Value Units
SCF Done: -1152.80156179 Eh
Zero-point correction 0.336529 Eh
Thermal correction to Energy 0.357340 Eh
Thermal correction to Enthalpy 0.358284 Eh
Thermal correction to Gibbs Free Energy 0.284434 Eh
Sum of electronic and zero-point Energies -1152.465032 Eh
Sum of electronic and thermal Energies -1152.444222 Eh
Sum of electronic and thermal Enthalpies -1152.443278 Eh
Sum of electronic and thermal Free Energies -1152.517128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1706 -5.0270 -2.7840 5.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8981 -147.5319 -139.4984 12.9492 14.2075 -11.4833

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