GENERAL INFO

Title: isoxaben_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372020
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: -1111.09766812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3100 -0.5792 -8.2260 8.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0437 -123.0073 -145.2673 4.0658 7.9357 0.4453

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Energies

Energy Value Units
SCF Done: -1111.09766812 Eh
Zero-point correction 0.398500 Eh
Thermal correction to Energy 0.423068 Eh
Thermal correction to Enthalpy 0.424012 Eh
Thermal correction to Gibbs Free Energy 0.343501 Eh
Sum of electronic and zero-point Energies -1110.699168 Eh
Sum of electronic and thermal Energies -1110.674600 Eh
Sum of electronic and thermal Enthalpies -1110.673656 Eh
Sum of electronic and thermal Free Energies -1110.754167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3100 -0.5792 -8.2260 8.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0437 -123.0073 -145.2673 4.0658 7.9357 0.4453

JOB |

Energies

Energy Value Units
SCF Done: -1111.09766812 Eh

Energy Value Units
HF -1111.0976681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3100 -0.5792 -8.2260 8.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0438 -123.0073 -145.2673 4.0658 7.9357 0.4453

JOB |

Energies

Energy Value Units
SCF Done: -1111.09766812 Eh

Energy Value Units
HF -1111.0976681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3100 -0.5792 -8.2260 8.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0438 -123.0073 -145.2673 4.0658 7.9357 0.4453

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1111.17452789 Eh

Energy Value Units
HF -1111.1745279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3050 -0.5796 -7.8734 8.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4629 -123.2516 -144.8717 3.9811 7.5819 0.5138

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