GENERAL INFO

Title: Pyrifluquinazon_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351839
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: -1802.00704912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1945 1.5837 0.7361 4.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0742 -208.7809 -174.8341 -7.2052 -10.8972 -4.8574

JOB |

Energies

Energy Value Units
SCF Done: -1802.00704912 Eh
Zero-point correction 0.331856 Eh
Thermal correction to Energy 0.359484 Eh
Thermal correction to Enthalpy 0.360428 Eh
Thermal correction to Gibbs Free Energy 0.272097 Eh
Sum of electronic and zero-point Energies -1801.675193 Eh
Sum of electronic and thermal Energies -1801.647566 Eh
Sum of electronic and thermal Enthalpies -1801.646621 Eh
Sum of electronic and thermal Free Energies -1801.734952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1945 1.5837 0.7361 4.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0742 -208.7809 -174.8341 -7.2052 -10.8972 -4.8574

JOB |

Energies

Energy Value Units
SCF Done: -1802.00704912 Eh

Energy Value Units
HF -1802.0070491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1945 1.5837 0.7361 4.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0742 -208.7809 -174.8341 -7.2052 -10.8972 -4.8574

JOB |

Energies

Energy Value Units
SCF Done: -1802.00704912 Eh

Energy Value Units
HF -1802.0070491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1945 1.5837 0.7361 4.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0742 -208.7809 -174.8341 -7.2052 -10.8972 -4.8574

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1802.12643805 Eh

Energy Value Units
HF -1802.126438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0158 1.6000 0.7839 4.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1013 -207.4407 -174.0250 -7.2254 -10.9212 -4.7914

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