GENERAL INFO

Title: Pyrifluquinazon_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351841
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: -1802.00695976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6061 1.1191 0.1246 4.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8678 -206.6100 -175.8110 -8.2676 -13.3964 -4.9568

JOB |

Energies

Energy Value Units
SCF Done: -1802.00695976 Eh
Zero-point correction 0.331850 Eh
Thermal correction to Energy 0.359453 Eh
Thermal correction to Enthalpy 0.360397 Eh
Thermal correction to Gibbs Free Energy 0.272506 Eh
Sum of electronic and zero-point Energies -1801.675110 Eh
Sum of electronic and thermal Energies -1801.647507 Eh
Sum of electronic and thermal Enthalpies -1801.646562 Eh
Sum of electronic and thermal Free Energies -1801.734453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6061 1.1191 0.1246 4.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8678 -206.6099 -175.8110 -8.2676 -13.3964 -4.9568

JOB |

Energies

Energy Value Units
SCF Done: -1802.00695976 Eh

Energy Value Units
HF -1802.0069598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6061 1.1191 0.1246 4.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8678 -206.6100 -175.8110 -8.2676 -13.3964 -4.9568

JOB |

Energies

Energy Value Units
SCF Done: -1802.00695976 Eh

Energy Value Units
HF -1802.0069598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6061 1.1191 0.1246 4.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8678 -206.6100 -175.8110 -8.2676 -13.3964 -4.9568

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1802.12638916 Eh

Energy Value Units
HF -1802.1263892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4232 1.1609 0.2077 4.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9400 -205.2731 -175.0089 -8.1692 -13.2813 -4.8782

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