GENERAL INFO

Title: Pyrifluquinazon_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351838
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: -1802.00371528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7661 1.1959 0.4325 4.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8814 -208.7649 -175.1607 -9.2216 -14.5693 -4.7031

JOB |

Energies

Energy Value Units
SCF Done: -1802.00371528 Eh
Zero-point correction 0.331867 Eh
Thermal correction to Energy 0.359416 Eh
Thermal correction to Enthalpy 0.360360 Eh
Thermal correction to Gibbs Free Energy 0.273010 Eh
Sum of electronic and zero-point Energies -1801.671848 Eh
Sum of electronic and thermal Energies -1801.644299 Eh
Sum of electronic and thermal Enthalpies -1801.643355 Eh
Sum of electronic and thermal Free Energies -1801.730705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7661 1.1959 0.4325 4.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8814 -208.7649 -175.1607 -9.2216 -14.5693 -4.7031

JOB |

Energies

Energy Value Units
SCF Done: -1802.00371528 Eh

Energy Value Units
HF -1802.0037153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7661 1.1959 0.4325 4.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8814 -208.7649 -175.1607 -9.2216 -14.5693 -4.7031

JOB |

Energies

Energy Value Units
SCF Done: -1802.00371528 Eh

Energy Value Units
HF -1802.0037153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7661 1.1959 0.4325 4.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8814 -208.7649 -175.1607 -9.2216 -14.5693 -4.7031

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1802.12276814 Eh

Energy Value Units
HF -1802.1227681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5832 1.2389 0.5155 4.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9633 -207.4457 -174.3452 -9.1182 -14.4776 -4.6278

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