GENERAL INFO

Title: pyrifenox_Z_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431917
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: -1646.06510618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1946 0.0296 4.0361 4.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8683 -113.6239 -117.2366 -3.1391 -2.5765 -3.0059

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Energies

Energy Value Units
SCF Done: -1646.06510618 Eh
Zero-point correction 0.231441 Eh
Thermal correction to Energy 0.248928 Eh
Thermal correction to Enthalpy 0.249873 Eh
Thermal correction to Gibbs Free Energy 0.182922 Eh
Sum of electronic and zero-point Energies -1645.833665 Eh
Sum of electronic and thermal Energies -1645.816178 Eh
Sum of electronic and thermal Enthalpies -1645.815234 Eh
Sum of electronic and thermal Free Energies -1645.882184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1946 0.0296 4.0361 4.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8683 -113.6239 -117.2366 -3.1391 -2.5765 -3.0059

JOB |

Energies

Energy Value Units
SCF Done: -1646.06510618 Eh

Energy Value Units
HF -1646.0651062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1946 0.0296 4.0361 4.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8683 -113.6239 -117.2366 -3.1391 -2.5765 -3.0059

JOB |

Energies

Energy Value Units
SCF Done: -1646.06510618 Eh

Energy Value Units
HF -1646.0651062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1946 0.0296 4.0361 4.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8683 -113.6239 -117.2366 -3.1391 -2.5765 -3.0059

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1646.12513968 Eh

Energy Value Units
HF -1646.1251397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1888 0.0380 3.9685 4.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2267 -113.8051 -117.1093 -2.6985 -2.5828 -3.0262

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