GENERAL INFO

Title: Pyrifluquinazon_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351842
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: -1802.00665584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4523 4.0558 4.6149 7.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5121 -187.8970 -181.1051 -6.5619 -11.5389 8.7966

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Energies

Energy Value Units
SCF Done: -1802.00665584 Eh
Zero-point correction 0.331739 Eh
Thermal correction to Energy 0.359397 Eh
Thermal correction to Enthalpy 0.360341 Eh
Thermal correction to Gibbs Free Energy 0.272043 Eh
Sum of electronic and zero-point Energies -1801.674916 Eh
Sum of electronic and thermal Energies -1801.647259 Eh
Sum of electronic and thermal Enthalpies -1801.646315 Eh
Sum of electronic and thermal Free Energies -1801.734613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4523 4.0558 4.6149 7.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5121 -187.8970 -181.1051 -6.5619 -11.5389 8.7966

JOB |

Energies

Energy Value Units
SCF Done: -1802.00665584 Eh

Energy Value Units
HF -1802.0066558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4523 4.0558 4.6149 7.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5121 -187.8971 -181.1051 -6.5619 -11.5389 8.7965

JOB |

Energies

Energy Value Units
SCF Done: -1802.00665584 Eh

Energy Value Units
HF -1802.0066558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4523 4.0558 4.6149 7.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5121 -187.8970 -181.1051 -6.5619 -11.5389 8.7966

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1802.12603970 Eh

Energy Value Units
HF -1802.1260397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2827 4.0370 4.5983 7.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6008 -186.9375 -180.2026 -6.5308 -11.4728 8.5901

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