GENERAL INFO

Title: /AKS structures/AKS structures - neutral 661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500874
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C25H19NO
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: -1092.94983727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4622 -5.8965 -1.5067 6.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1905 -149.1132 -139.0689 11.0170 16.9263 -12.8972

JOB |

Energies

Energy Value Units
SCF Done: -1092.94983727 Eh
Zero-point correction 0.371631 Eh
Thermal correction to Energy 0.393557 Eh
Thermal correction to Enthalpy 0.394502 Eh
Thermal correction to Gibbs Free Energy 0.317407 Eh
Sum of electronic and zero-point Energies -1092.578206 Eh
Sum of electronic and thermal Energies -1092.556280 Eh
Sum of electronic and thermal Enthalpies -1092.555336 Eh
Sum of electronic and thermal Free Energies -1092.632430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4622 -5.8965 -1.5067 6.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1905 -149.1132 -139.0689 11.0170 16.9263 -12.8972

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