GENERAL INFO

Title: propiconazole_RR_CONF133_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431986
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: -1817.27211602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0712 5.0487 -0.1999 5.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0871 -146.1758 -139.0118 -8.8644 -7.0378 3.6806

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Energies

Energy Value Units
SCF Done: -1817.27211602 Eh
Zero-point correction 0.306177 Eh
Thermal correction to Energy 0.326590 Eh
Thermal correction to Enthalpy 0.327534 Eh
Thermal correction to Gibbs Free Energy 0.253479 Eh
Sum of electronic and zero-point Energies -1816.965939 Eh
Sum of electronic and thermal Energies -1816.945526 Eh
Sum of electronic and thermal Enthalpies -1816.944582 Eh
Sum of electronic and thermal Free Energies -1817.018637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0712 5.0487 -0.2000 5.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0871 -146.1758 -139.0118 -8.8644 -7.0378 3.6806

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Energies

Energy Value Units
SCF Done: -1817.27211602 Eh

Energy Value Units
HF -1817.272116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0712 5.0487 -0.1999 5.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0870 -146.1758 -139.0118 -8.8644 -7.0378 3.6806

JOB |

Energies

Energy Value Units
SCF Done: -1817.27211602 Eh

Energy Value Units
HF -1817.272116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0712 5.0487 -0.1999 5.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0870 -146.1758 -139.0118 -8.8644 -7.0378 3.6806

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1817.34297661 Eh

Energy Value Units
HF -1817.3429766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0000 4.9459 -0.2345 5.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7133 -145.9760 -138.6166 -8.7479 -6.7817 3.5670

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