GENERAL INFO

Title: /AKS structures/AKS structures - neutral 671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500883
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C25H19NO2
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: -1168.07719076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2348 -7.7266 -3.1253 8.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3816 -158.4026 -131.4656 14.7657 22.9797 -4.3002

JOB |

Energies

Energy Value Units
SCF Done: -1168.07719076 Eh
Zero-point correction 0.376971 Eh
Thermal correction to Energy 0.399615 Eh
Thermal correction to Enthalpy 0.400559 Eh
Thermal correction to Gibbs Free Energy 0.322229 Eh
Sum of electronic and zero-point Energies -1167.700219 Eh
Sum of electronic and thermal Energies -1167.677576 Eh
Sum of electronic and thermal Enthalpies -1167.676632 Eh
Sum of electronic and thermal Free Energies -1167.754961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2348 -7.7266 -3.1253 8.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3816 -158.4026 -131.4656 14.7657 22.9797 -4.3002

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