GENERAL INFO

Title: isoxaben_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372011
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1111.09443012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1674 -1.2837 -8.8218 9.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4254 -122.2993 -143.7291 -1.5066 -8.8922 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -1111.09443012 Eh
Zero-point correction 0.397971 Eh
Thermal correction to Energy 0.422566 Eh
Thermal correction to Enthalpy 0.423510 Eh
Thermal correction to Gibbs Free Energy 0.343263 Eh
Sum of electronic and zero-point Energies -1110.696459 Eh
Sum of electronic and thermal Energies -1110.671864 Eh
Sum of electronic and thermal Enthalpies -1110.670920 Eh
Sum of electronic and thermal Free Energies -1110.751168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1674 -1.2837 -8.8218 9.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4254 -122.2993 -143.7291 -1.5066 -8.8922 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -1111.09443012 Eh

Energy Value Units
HF -1111.0944301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1674 -1.2837 -8.8218 9.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4254 -122.2993 -143.7291 -1.5066 -8.8922 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -1111.09443012 Eh

Energy Value Units
HF -1111.0944301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1674 -1.2837 -8.8218 9.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4254 -122.2993 -143.7291 -1.5066 -8.8922 -0.0121

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1111.17069206 Eh

Energy Value Units
HF -1111.1706921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1466 -1.2661 -8.4573 8.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8074 -122.4959 -143.3473 -1.4940 -8.5154 0.0990

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