GENERAL INFO

Title: /AKS structures/AKS structures - neutral 670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500882
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C24H16BrNO
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: -3626.97268140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5812 -6.8055 -2.2491 7.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3884 -161.6304 -150.8709 2.5565 9.5991 -16.2619

JOB |

Energies

Energy Value Units
SCF Done: -3626.97268140 Eh
Zero-point correction 0.334072 Eh
Thermal correction to Energy 0.355647 Eh
Thermal correction to Enthalpy 0.356591 Eh
Thermal correction to Gibbs Free Energy 0.279072 Eh
Sum of electronic and zero-point Energies -3626.638609 Eh
Sum of electronic and thermal Energies -3626.617034 Eh
Sum of electronic and thermal Enthalpies -3626.616090 Eh
Sum of electronic and thermal Free Energies -3626.693609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5812 -6.8055 -2.2491 7.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3884 -161.6304 -150.8709 2.5565 9.5991 -16.2620

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