GENERAL INFO

Title: propiconazole_RR_CONF77_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431984
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

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Energies

Energy Value Units
SCF Done: -1817.27236684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3403 3.0950 1.5549 4.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6060 -141.4604 -143.9482 -12.2651 -4.9224 3.5647

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Energies

Energy Value Units
SCF Done: -1817.27236684 Eh
Zero-point correction 0.306201 Eh
Thermal correction to Energy 0.326617 Eh
Thermal correction to Enthalpy 0.327561 Eh
Thermal correction to Gibbs Free Energy 0.253575 Eh
Sum of electronic and zero-point Energies -1816.966166 Eh
Sum of electronic and thermal Energies -1816.945750 Eh
Sum of electronic and thermal Enthalpies -1816.944806 Eh
Sum of electronic and thermal Free Energies -1817.018792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3403 3.0950 1.5549 4.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6060 -141.4604 -143.9482 -12.2651 -4.9224 3.5647

JOB |

Energies

Energy Value Units
SCF Done: -1817.27236684 Eh

Energy Value Units
HF -1817.2723668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3404 3.0950 1.5549 4.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6060 -141.4604 -143.9482 -12.2652 -4.9223 3.5647

JOB |

Energies

Energy Value Units
SCF Done: -1817.27236684 Eh

Energy Value Units
HF -1817.2723668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3404 3.0950 1.5549 4.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6060 -141.4604 -143.9482 -12.2652 -4.9223 3.5647

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1817.34319947 Eh

Energy Value Units
HF -1817.3431995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2748 3.0047 1.5032 4.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2763 -141.2746 -143.4956 -12.0075 -4.7799 3.4338

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