GENERAL INFO

Title: isoxaben_CONF103_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372018
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24N2O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1111.09768610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9996 -0.4355 -0.4652 6.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0634 -122.6331 -155.6778 -6.8230 -15.7126 -2.5437

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Energies

Energy Value Units
SCF Done: -1111.09768610 Eh
Zero-point correction 0.398141 Eh
Thermal correction to Energy 0.422942 Eh
Thermal correction to Enthalpy 0.423887 Eh
Thermal correction to Gibbs Free Energy 0.341752 Eh
Sum of electronic and zero-point Energies -1110.699545 Eh
Sum of electronic and thermal Energies -1110.674744 Eh
Sum of electronic and thermal Enthalpies -1110.673799 Eh
Sum of electronic and thermal Free Energies -1110.755934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9996 -0.4355 -0.4652 6.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0634 -122.6331 -155.6778 -6.8230 -15.7126 -2.5437

JOB |

Energies

Energy Value Units
SCF Done: -1111.09768610 Eh

Energy Value Units
HF -1111.0976861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9996 -0.4355 -0.4652 6.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0634 -122.6331 -155.6778 -6.8230 -15.7126 -2.5437

JOB |

Energies

Energy Value Units
SCF Done: -1111.09768610 Eh

Energy Value Units
HF -1111.0976861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9996 -0.4355 -0.4652 6.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0634 -122.6331 -155.6778 -6.8230 -15.7126 -2.5437

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1111.17449553 Eh

Energy Value Units
HF -1111.1744955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7564 -0.4557 -0.5126 5.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6724 -122.9016 -154.9983 -6.6940 -15.3787 -2.4268

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