GENERAL INFO

Title: pyrifenox_Z_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431914
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: -1646.05919021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8544 2.4126 -2.4979 4.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0736 -131.3016 -118.1233 -1.4407 8.4910 1.6245

JOB |

Energies

Energy Value Units
SCF Done: -1646.05919021 Eh
Zero-point correction 0.231940 Eh
Thermal correction to Energy 0.248644 Eh
Thermal correction to Enthalpy 0.249588 Eh
Thermal correction to Gibbs Free Energy 0.184819 Eh
Sum of electronic and zero-point Energies -1645.827250 Eh
Sum of electronic and thermal Energies -1645.810546 Eh
Sum of electronic and thermal Enthalpies -1645.809602 Eh
Sum of electronic and thermal Free Energies -1645.874372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8544 2.4126 -2.4979 4.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0736 -131.3016 -118.1233 -1.4407 8.4910 1.6245

JOB |

Energies

Energy Value Units
SCF Done: -1646.05919021 Eh

Energy Value Units
HF -1646.0591902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8544 2.4126 -2.4979 4.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0736 -131.3016 -118.1233 -1.4407 8.4910 1.6245

JOB |

Energies

Energy Value Units
SCF Done: -1646.05919021 Eh

Energy Value Units
HF -1646.0591902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8544 2.4126 -2.4979 4.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0736 -131.3016 -118.1233 -1.4407 8.4910 1.6245

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1646.11909165 Eh

Energy Value Units
HF -1646.1190916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7529 2.3325 -2.4466 4.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9000 -131.2493 -117.9180 -1.1208 8.1248 1.5219

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