GENERAL INFO

Title: /AKS structures/AKS structures - neutral 663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500876
Program: Gaussian 16 ES64L-G16RevA.03
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: -1168.07624261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7343 -6.9502 -0.2050 7.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6961 -160.1840 -137.4003 6.8210 26.7110 -11.1882

JOB |

Energies

Energy Value Units
SCF Done: -1168.07624261 Eh
Zero-point correction 0.377269 Eh
Thermal correction to Energy 0.399845 Eh
Thermal correction to Enthalpy 0.400789 Eh
Thermal correction to Gibbs Free Energy 0.322720 Eh
Sum of electronic and zero-point Energies -1167.698973 Eh
Sum of electronic and thermal Energies -1167.676398 Eh
Sum of electronic and thermal Enthalpies -1167.675453 Eh
Sum of electronic and thermal Free Energies -1167.753523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7343 -6.9502 -0.2050 7.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6961 -160.1840 -137.4003 6.8210 26.7110 -11.1882

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