GENERAL INFO

Title: /AKS structures/AKS structures - neutral 662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500875
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C26H21NO
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: -1132.22595859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3715 -5.8295 -1.5553 6.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0588 -155.2162 -145.9212 11.1950 16.9048 -13.1603

JOB |

Energies

Energy Value Units
SCF Done: -1132.22595859 Eh
Zero-point correction 0.400683 Eh
Thermal correction to Energy 0.423723 Eh
Thermal correction to Enthalpy 0.424667 Eh
Thermal correction to Gibbs Free Energy 0.345274 Eh
Sum of electronic and zero-point Energies -1131.825276 Eh
Sum of electronic and thermal Energies -1131.802236 Eh
Sum of electronic and thermal Enthalpies -1131.801292 Eh
Sum of electronic and thermal Free Energies -1131.880684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3715 -5.8295 -1.5553 6.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0588 -155.2162 -145.9212 11.1950 16.9047 -13.1603

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