GENERAL INFO

Title: /AKS structures/AKS structures - protonated H-661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500884
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C25H20NO
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1093.38482950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7416 1.3320 -1.2399 1.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1610 -112.1176 -119.1020 11.5230 25.7843 -13.2080

JOB |

Energies

Energy Value Units
SCF Done: -1093.38482950 Eh
Zero-point correction 0.384811 Eh
Thermal correction to Energy 0.406709 Eh
Thermal correction to Enthalpy 0.407653 Eh
Thermal correction to Gibbs Free Energy 0.331843 Eh
Sum of electronic and zero-point Energies -1093.000018 Eh
Sum of electronic and thermal Energies -1092.978121 Eh
Sum of electronic and thermal Enthalpies -1092.977177 Eh
Sum of electronic and thermal Free Energies -1093.052987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7416 1.3320 -1.2399 1.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1610 -112.1176 -119.1020 11.5230 25.7843 -13.2080

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