GENERAL INFO

Title: propiconazole_RS_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431969
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1817.27210095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9766 -0.6061 -3.1588 6.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8734 -154.1615 -140.8693 10.2833 -6.2468 1.8033

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Energies

Energy Value Units
SCF Done: -1817.27210095 Eh
Zero-point correction 0.306125 Eh
Thermal correction to Energy 0.326673 Eh
Thermal correction to Enthalpy 0.327617 Eh
Thermal correction to Gibbs Free Energy 0.253021 Eh
Sum of electronic and zero-point Energies -1816.965976 Eh
Sum of electronic and thermal Energies -1816.945428 Eh
Sum of electronic and thermal Enthalpies -1816.944484 Eh
Sum of electronic and thermal Free Energies -1817.019080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9766 -0.6061 -3.1588 6.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8734 -154.1615 -140.8693 10.2833 -6.2468 1.8033

JOB |

Energies

Energy Value Units
SCF Done: -1817.27210095 Eh

Energy Value Units
HF -1817.272101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9766 -0.6061 -3.1588 6.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8734 -154.1615 -140.8693 10.2833 -6.2468 1.8033

JOB |

Energies

Energy Value Units
SCF Done: -1817.27210095 Eh

Energy Value Units
HF -1817.272101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9766 -0.6061 -3.1588 6.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8734 -154.1615 -140.8693 10.2833 -6.2468 1.8033

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1817.34306037 Eh

Energy Value Units
HF -1817.3430604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9017 -0.5342 -3.0790 6.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8281 -153.5750 -140.6643 9.9829 -6.0398 1.7745

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