GENERAL INFO

Title: /AKS structures/AKS structures - protonated H-667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500889
Program: Gaussian 16 ES64L-G16RevC.01
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: -1153.23558781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8457 1.7420 -2.7015 3.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0308 -110.2802 -120.2034 12.8548 23.7072 -12.2405

JOB |

Energies

Energy Value Units
SCF Done: -1153.23558781 Eh
Zero-point correction 0.349598 Eh
Thermal correction to Energy 0.370439 Eh
Thermal correction to Enthalpy 0.371383 Eh
Thermal correction to Gibbs Free Energy 0.298289 Eh
Sum of electronic and zero-point Energies -1152.885990 Eh
Sum of electronic and thermal Energies -1152.865149 Eh
Sum of electronic and thermal Enthalpies -1152.864204 Eh
Sum of electronic and thermal Free Energies -1152.937299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8457 1.7420 -2.7015 3.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0308 -110.2802 -120.2034 12.8548 23.7072 -12.2405

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