GENERAL INFO

Title: /AKS structures/AKS structures - protonated H-668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500890
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C24H17ClNO
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: -1513.55695354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8041 0.4861 -2.1952 4.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5547 -118.9343 -124.4319 4.0398 16.5776 -16.5154

JOB |

Energies

Energy Value Units
SCF Done: -1513.55695354 Eh
Zero-point correction 0.347764 Eh
Thermal correction to Energy 0.369069 Eh
Thermal correction to Enthalpy 0.370013 Eh
Thermal correction to Gibbs Free Energy 0.294813 Eh
Sum of electronic and zero-point Energies -1513.209190 Eh
Sum of electronic and thermal Energies -1513.187885 Eh
Sum of electronic and thermal Enthalpies -1513.186941 Eh
Sum of electronic and thermal Free Energies -1513.262140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8041 0.4861 -2.1952 4.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5547 -118.9343 -124.4319 4.0398 16.5776 -16.5154

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