GENERAL INFO

Title: Pyrifluquinazon_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351843
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H15F7N4O2
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: -1802.00665577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4526 4.0567 4.6196 7.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5157 -187.8959 -181.1069 6.5648 11.5516 8.7812

JOB |

Energies

Energy Value Units
SCF Done: -1802.00665577 Eh
Zero-point correction 0.331735 Eh
Thermal correction to Energy 0.359395 Eh
Thermal correction to Enthalpy 0.360340 Eh
Thermal correction to Gibbs Free Energy 0.272016 Eh
Sum of electronic and zero-point Energies -1801.674921 Eh
Sum of electronic and thermal Energies -1801.647260 Eh
Sum of electronic and thermal Enthalpies -1801.646316 Eh
Sum of electronic and thermal Free Energies -1801.734640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4526 4.0567 4.6196 7.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5157 -187.8959 -181.1069 6.5648 11.5516 8.7812

JOB |

Energies

Energy Value Units
SCF Done: -1802.00665577 Eh

Energy Value Units
HF -1802.0066558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4526 4.0567 4.6196 7.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5157 -187.8959 -181.1069 6.5648 11.5516 8.7812

JOB |

Energies

Energy Value Units
SCF Done: -1802.00665577 Eh

Energy Value Units
HF -1802.0066558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4526 4.0567 4.6196 7.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5157 -187.8959 -181.1069 6.5648 11.5516 8.7812

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1802.12603965 Eh

Energy Value Units
HF -1802.1260397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2829 4.0379 4.6030 7.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6043 -186.9366 -180.2044 6.5337 11.4857 8.5748

Report data Creative Commons License
This HTML file Creative Commons License