GENERAL INFO

Title: Pyrifluquinazon_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351834
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1802.00361999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3529 1.6333 1.2516 4.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2601 -211.1538 -173.8715 -7.9589 -11.8567 -4.2317

JOB |

Energies

Energy Value Units
SCF Done: -1802.00361999 Eh
Zero-point correction 0.331776 Eh
Thermal correction to Energy 0.359407 Eh
Thermal correction to Enthalpy 0.360352 Eh
Thermal correction to Gibbs Free Energy 0.272245 Eh
Sum of electronic and zero-point Energies -1801.671844 Eh
Sum of electronic and thermal Energies -1801.644212 Eh
Sum of electronic and thermal Enthalpies -1801.643268 Eh
Sum of electronic and thermal Free Energies -1801.731375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3529 1.6333 1.2516 4.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2601 -211.1539 -173.8715 -7.9589 -11.8567 -4.2317

JOB |

Energies

Energy Value Units
SCF Done: -1802.00361999 Eh

Energy Value Units
HF -1802.00362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3529 1.6333 1.2516 4.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2601 -211.1538 -173.8715 -7.9589 -11.8567 -4.2317

JOB |

Energies

Energy Value Units
SCF Done: -1802.00361999 Eh

Energy Value Units
HF -1802.00362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3529 1.6333 1.2516 4.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2601 -211.1538 -173.8715 -7.9589 -11.8567 -4.2317

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1802.12275143 Eh

Energy Value Units
HF -1802.1227514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1706 1.6513 1.2942 4.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3078 -209.8398 -173.0465 -7.9609 -11.9032 -4.1834

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