GENERAL INFO

Title: /AKS structures/AKS structures - neutral 664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500877
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: -1168.07481829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0983 -6.7952 -0.3106 6.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4041 -154.6890 -136.2042 4.7471 23.6592 -17.3123

JOB |

Energies

Energy Value Units
SCF Done: -1168.07481829 Eh
Zero-point correction 0.377521 Eh
Thermal correction to Energy 0.400054 Eh
Thermal correction to Enthalpy 0.400998 Eh
Thermal correction to Gibbs Free Energy 0.323402 Eh
Sum of electronic and zero-point Energies -1167.697298 Eh
Sum of electronic and thermal Energies -1167.674765 Eh
Sum of electronic and thermal Enthalpies -1167.673820 Eh
Sum of electronic and thermal Free Energies -1167.751416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0983 -6.7952 -0.3106 6.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4041 -154.6890 -136.2042 4.7471 23.6592 -17.3123

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