GENERAL INFO

Title: /AKS structures/AKS structures - protonated H-662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500885
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C26H22NO
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: -1132.66093497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7521 1.3043 -1.1790 1.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6431 -118.4600 -125.9007 11.8748 25.8233 -13.2747

JOB |

Energies

Energy Value Units
SCF Done: -1132.66093497 Eh
Zero-point correction 0.413626 Eh
Thermal correction to Energy 0.436737 Eh
Thermal correction to Enthalpy 0.437682 Eh
Thermal correction to Gibbs Free Energy 0.358765 Eh
Sum of electronic and zero-point Energies -1132.247309 Eh
Sum of electronic and thermal Energies -1132.224198 Eh
Sum of electronic and thermal Enthalpies -1132.223253 Eh
Sum of electronic and thermal Free Energies -1132.302170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7521 1.3043 -1.1790 1.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6431 -118.4600 -125.9007 11.8748 25.8233 -13.2747

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