GENERAL INFO

Title: pyrifenox_E_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431935
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

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Energies

Energy Value Units
SCF Done: -1646.06422577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8787 -1.9731 -4.1619 4.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0469 -135.9715 -117.1691 -7.2549 0.6284 -3.9775

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Energies

Energy Value Units
SCF Done: -1646.06422577 Eh
Zero-point correction 0.231383 Eh
Thermal correction to Energy 0.248844 Eh
Thermal correction to Enthalpy 0.249788 Eh
Thermal correction to Gibbs Free Energy 0.183094 Eh
Sum of electronic and zero-point Energies -1645.832843 Eh
Sum of electronic and thermal Energies -1645.815382 Eh
Sum of electronic and thermal Enthalpies -1645.814438 Eh
Sum of electronic and thermal Free Energies -1645.881132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8787 -1.9731 -4.1619 4.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0469 -135.9715 -117.1691 -7.2549 0.6284 -3.9775

JOB |

Energies

Energy Value Units
SCF Done: -1646.06422577 Eh

Energy Value Units
HF -1646.0642258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8787 -1.9731 -4.1619 4.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0469 -135.9715 -117.1691 -7.2549 0.6284 -3.9775

JOB |

Energies

Energy Value Units
SCF Done: -1646.06422577 Eh

Energy Value Units
HF -1646.0642258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8787 -1.9731 -4.1619 4.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0469 -135.9715 -117.1691 -7.2549 0.6284 -3.9775

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1646.12415196 Eh

Energy Value Units
HF -1646.124152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8924 -1.8833 -4.0515 4.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9267 -135.5232 -117.0335 -6.8161 0.5761 -3.9665

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