GENERAL INFO

Title: quinoxyfen_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397540
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H8Cl2FNO
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: -1726.92202647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1406 0.3444 -0.0024 3.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9951 -132.7119 -120.8631 7.1093 -0.0359 0.0293

JOB |

Energies

Energy Value Units
SCF Done: -1726.92202647 Eh
Zero-point correction 0.191473 Eh
Thermal correction to Energy 0.207418 Eh
Thermal correction to Enthalpy 0.208362 Eh
Thermal correction to Gibbs Free Energy 0.145030 Eh
Sum of electronic and zero-point Energies -1726.730553 Eh
Sum of electronic and thermal Energies -1726.714609 Eh
Sum of electronic and thermal Enthalpies -1726.713664 Eh
Sum of electronic and thermal Free Energies -1726.776997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1406 0.3444 -0.0024 3.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9951 -132.7119 -120.8631 7.1093 -0.0359 0.0293

JOB |

Energies

Energy Value Units
SCF Done: -1726.92202647 Eh

Energy Value Units
HF -1726.9220265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1406 0.3444 -0.0024 3.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9951 -132.7119 -120.8631 7.1093 -0.0359 0.0293

JOB |

Energies

Energy Value Units
SCF Done: -1726.92202647 Eh

Energy Value Units
HF -1726.9220265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1406 0.3444 -0.0024 3.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9951 -132.7119 -120.8631 7.1093 -0.0359 0.0293

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1726.98946997 Eh

Energy Value Units
HF -1726.98947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1967 0.3079 -0.0024 3.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7656 -132.2533 -120.5731 6.8515 -0.0341 0.0288

Report data Creative Commons License
This HTML file Creative Commons License