GENERAL INFO

Title: pyrifenox_Z_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431920
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H12Cl2N2O
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: -1646.06426416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5011 2.4425 -2.4910 4.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4142 -130.7433 -118.1850 -1.6919 8.3384 1.4254

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Energies

Energy Value Units
SCF Done: -1646.06426416 Eh
Zero-point correction 0.231295 Eh
Thermal correction to Energy 0.248925 Eh
Thermal correction to Enthalpy 0.249869 Eh
Thermal correction to Gibbs Free Energy 0.181090 Eh
Sum of electronic and zero-point Energies -1645.832969 Eh
Sum of electronic and thermal Energies -1645.815339 Eh
Sum of electronic and thermal Enthalpies -1645.814395 Eh
Sum of electronic and thermal Free Energies -1645.883174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5011 2.4425 -2.4910 4.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4142 -130.7433 -118.1850 -1.6919 8.3384 1.4254

JOB |

Energies

Energy Value Units
SCF Done: -1646.06426416 Eh

Energy Value Units
HF -1646.0642642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5011 2.4425 -2.4910 4.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4142 -130.7433 -118.1850 -1.6919 8.3384 1.4254

JOB |

Energies

Energy Value Units
SCF Done: -1646.06426416 Eh

Energy Value Units
HF -1646.0642642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5011 2.4425 -2.4910 4.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4142 -130.7433 -118.1850 -1.6919 8.3384 1.4254

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1646.12443766 Eh

Energy Value Units
HF -1646.1244377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4023 2.3589 -2.4334 4.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2214 -130.6639 -118.0061 -1.3610 7.9652 1.3424

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