GENERAL INFO

Title: /AKS structures/AKS structures - protonated H-671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500893
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C25H20NO2
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: -1168.51470604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3456 -0.5568 -4.2687 5.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1863 -123.3290 -102.6605 14.8540 35.2166 -5.1761

JOB |

Energies

Energy Value Units
SCF Done: -1168.51470604 Eh
Zero-point correction 0.390539 Eh
Thermal correction to Energy 0.413127 Eh
Thermal correction to Enthalpy 0.414071 Eh
Thermal correction to Gibbs Free Energy 0.336981 Eh
Sum of electronic and zero-point Energies -1168.124167 Eh
Sum of electronic and thermal Energies -1168.101579 Eh
Sum of electronic and thermal Enthalpies -1168.100635 Eh
Sum of electronic and thermal Free Energies -1168.177725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3456 -0.5568 -4.2687 5.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1863 -123.3291 -102.6605 14.8540 35.2166 -5.1761

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