GENERAL INFO

Title: isoxaben_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372017
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: -1111.09766828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3111 -0.5745 -8.2267 8.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0591 -123.0009 -145.2689 -4.0506 -7.9343 0.4571

JOB |

Energies

Energy Value Units
SCF Done: -1111.09766828 Eh
Zero-point correction 0.398502 Eh
Thermal correction to Energy 0.423068 Eh
Thermal correction to Enthalpy 0.424013 Eh
Thermal correction to Gibbs Free Energy 0.343517 Eh
Sum of electronic and zero-point Energies -1110.699166 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 -1110.754152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3111 -0.5745 -8.2267 8.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0591 -123.0009 -145.2689 -4.0506 -7.9343 0.4571

JOB |

Energies

Energy Value Units
SCF Done: -1111.09766828 Eh

Energy Value Units
HF -1111.0976683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3111 -0.5745 -8.2267 8.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0591 -123.0009 -145.2689 -4.0506 -7.9343 0.4571

JOB |

Energies

Energy Value Units
SCF Done: -1111.09766828 Eh

Energy Value Units
HF -1111.0976683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3111 -0.5745 -8.2267 8.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0591 -123.0009 -145.2689 -4.0506 -7.9343 0.4571

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1111.17452802 Eh

Energy Value Units
HF -1111.174528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3060 -0.5751 -7.8741 8.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4778 -123.2454 -144.8733 -3.9662 -7.5805 0.5255

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