GENERAL INFO

Title: pyrifenox_Z_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431913
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: -1646.05919887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8706 2.4045 -2.5798 4.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2621 -131.3078 -117.8595 1.2621 -8.4929 1.6420

JOB |

Energies

Energy Value Units
SCF Done: -1646.05919887 Eh
Zero-point correction 0.231994 Eh
Thermal correction to Energy 0.249598 Eh
Thermal correction to Enthalpy 0.250542 Eh
Thermal correction to Gibbs Free Energy 0.182074 Eh
Sum of electronic and zero-point Energies -1645.827205 Eh
Sum of electronic and thermal Energies -1645.809601 Eh
Sum of electronic and thermal Enthalpies -1645.808656 Eh
Sum of electronic and thermal Free Energies -1645.877125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8706 2.4045 -2.5798 4.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2621 -131.3078 -117.8595 1.2621 -8.4929 1.6420

JOB |

Energies

Energy Value Units
SCF Done: -1646.05919887 Eh

Energy Value Units
HF -1646.0591989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8706 2.4045 -2.5798 4.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2621 -131.3078 -117.8595 1.2621 -8.4929 1.6420

JOB |

Energies

Energy Value Units
SCF Done: -1646.05919887 Eh

Energy Value Units
HF -1646.0591989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8706 2.4045 -2.5798 4.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2621 -131.3078 -117.8595 1.2621 -8.4929 1.6420

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1646.11910171 Eh

Energy Value Units
HF -1646.1191017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7661 2.3264 -2.5267 4.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0823 -131.2426 -117.6680 0.9312 -8.1331 1.5391

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