GENERAL INFO

Title: pyrifenox_E_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431929
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1646.05869819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5433 -1.8677 -1.2288 4.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5920 -134.0413 -121.4679 -4.1798 -7.5782 -3.8707

JOB |

Energies

Energy Value Units
SCF Done: -1646.05869819 Eh
Zero-point correction 0.232227 Eh
Thermal correction to Energy 0.249714 Eh
Thermal correction to Enthalpy 0.250659 Eh
Thermal correction to Gibbs Free Energy 0.182545 Eh
Sum of electronic and zero-point Energies -1645.826471 Eh
Sum of electronic and thermal Energies -1645.808984 Eh
Sum of electronic and thermal Enthalpies -1645.808040 Eh
Sum of electronic and thermal Free Energies -1645.876154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5433 -1.8677 -1.2288 4.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5920 -134.0414 -121.4679 -4.1798 -7.5782 -3.8707

JOB |

Energies

Energy Value Units
SCF Done: -1646.05869819 Eh

Energy Value Units
HF -1646.0586982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5433 -1.8677 -1.2288 4.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5920 -134.0413 -121.4679 -4.1798 -7.5782 -3.8707

JOB |

Energies

Energy Value Units
SCF Done: -1646.05869819 Eh

Energy Value Units
HF -1646.0586982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5433 -1.8677 -1.2288 4.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5920 -134.0413 -121.4679 -4.1798 -7.5782 -3.8707

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1646.11853287 Eh

Energy Value Units
HF -1646.1185329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5218 -1.8221 -1.1369 4.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5677 -133.6915 -121.2844 -4.0300 -7.2320 -3.8372

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