GENERAL INFO

Title: propiconazole_RR_CONF133_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431981
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17Cl2N3O2
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: -1817.26499294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4087 5.4454 -0.3882 5.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4535 -146.1513 -138.7306 -8.7205 -6.4532 4.5280

JOB |

Energies

Energy Value Units
SCF Done: -1817.26499294 Eh
Zero-point correction 0.306301 Eh
Thermal correction to Energy 0.326647 Eh
Thermal correction to Enthalpy 0.327592 Eh
Thermal correction to Gibbs Free Energy 0.254232 Eh
Sum of electronic and zero-point Energies -1816.958692 Eh
Sum of electronic and thermal Energies -1816.938345 Eh
Sum of electronic and thermal Enthalpies -1816.937401 Eh
Sum of electronic and thermal Free Energies -1817.010761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4087 5.4454 -0.3882 5.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4535 -146.1513 -138.7306 -8.7205 -6.4532 4.5280

JOB |

Energies

Energy Value Units
SCF Done: -1817.26499294 Eh

Energy Value Units
HF -1817.2649929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4087 5.4454 -0.3882 5.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4535 -146.1513 -138.7306 -8.7205 -6.4532 4.5280

JOB |

Energies

Energy Value Units
SCF Done: -1817.26499294 Eh

Energy Value Units
HF -1817.2649929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4087 5.4454 -0.3882 5.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4535 -146.1513 -138.7306 -8.7205 -6.4532 4.5280

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1817.33548417 Eh

Energy Value Units
HF -1817.3354842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3345 5.3396 -0.4339 5.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1289 -145.9987 -138.3323 -8.6293 -6.1992 4.4045

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