GENERAL INFO

Title: pyrifenox_Z_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431915
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: -1646.05919129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8391 2.4067 -2.5243 4.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2856 -131.3842 -117.9523 1.4924 -8.5397 1.6161

JOB |

Energies

Energy Value Units
SCF Done: -1646.05919129 Eh
Zero-point correction 0.231964 Eh
Thermal correction to Energy 0.248688 Eh
Thermal correction to Enthalpy 0.249632 Eh
Thermal correction to Gibbs Free Energy 0.184632 Eh
Sum of electronic and zero-point Energies -1645.827228 Eh
Sum of electronic and thermal Energies -1645.810503 Eh
Sum of electronic and thermal Enthalpies -1645.809559 Eh
Sum of electronic and thermal Free Energies -1645.874560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8391 2.4067 -2.5243 4.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2856 -131.3842 -117.9523 1.4924 -8.5397 1.6161

JOB |

Energies

Energy Value Units
SCF Done: -1646.05919129 Eh

Energy Value Units
HF -1646.0591913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8391 2.4067 -2.5243 4.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2856 -131.3842 -117.9523 1.4924 -8.5397 1.6161

JOB |

Energies

Energy Value Units
SCF Done: -1646.05919129 Eh

Energy Value Units
HF -1646.0591913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8391 2.4067 -2.5243 4.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2856 -131.3842 -117.9523 1.4924 -8.5397 1.6161

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1646.11911506 Eh

Energy Value Units
HF -1646.1191151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7367 2.3273 -2.4722 4.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1107 -131.3213 -117.7530 1.1637 -8.1740 1.5131

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