GENERAL INFO

Title: propiconazole_RR_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431980
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: -1817.26564165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5473 2.3326 -1.1789 3.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9335 -140.0890 -140.8643 5.3802 -2.0036 -6.4234

JOB |

Energies

Energy Value Units
SCF Done: -1817.26564165 Eh
Zero-point correction 0.306530 Eh
Thermal correction to Energy 0.326740 Eh
Thermal correction to Enthalpy 0.327684 Eh
Thermal correction to Gibbs Free Energy 0.255455 Eh
Sum of electronic and zero-point Energies -1816.959112 Eh
Sum of electronic and thermal Energies -1816.938902 Eh
Sum of electronic and thermal Enthalpies -1816.937958 Eh
Sum of electronic and thermal Free Energies -1817.010186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5473 2.3326 -1.1789 3.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9335 -140.0890 -140.8643 5.3802 -2.0036 -6.4234

JOB |

Energies

Energy Value Units
SCF Done: -1817.26564165 Eh

Energy Value Units
HF -1817.2656416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5473 2.3326 -1.1789 3.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9335 -140.0890 -140.8643 5.3802 -2.0036 -6.4234

JOB |

Energies

Energy Value Units
SCF Done: -1817.26564165 Eh

Energy Value Units
HF -1817.2656416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5473 2.3326 -1.1789 3.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9335 -140.0890 -140.8643 5.3802 -2.0036 -6.4234

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1817.33617844 Eh

Energy Value Units
HF -1817.3361784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4911 2.2467 -1.1315 3.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7585 -139.7714 -140.5220 5.2383 -1.8274 -6.1518

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