GENERAL INFO

Title: propiconazole_RR_CONF78_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431983
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: -1817.27304524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1437 2.0922 -2.2784 3.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3251 -148.2665 -136.8204 10.8832 -5.1280 -4.2780

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Energies

Energy Value Units
SCF Done: -1817.27304524 Eh
Zero-point correction 0.306240 Eh
Thermal correction to Energy 0.326639 Eh
Thermal correction to Enthalpy 0.327583 Eh
Thermal correction to Gibbs Free Energy 0.253914 Eh
Sum of electronic and zero-point Energies -1816.966805 Eh
Sum of electronic and thermal Energies -1816.946406 Eh
Sum of electronic and thermal Enthalpies -1816.945462 Eh
Sum of electronic and thermal Free Energies -1817.019131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1437 2.0922 -2.2784 3.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3251 -148.2665 -136.8204 10.8832 -5.1280 -4.2780

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Energies

Energy Value Units
SCF Done: -1817.27304524 Eh

Energy Value Units
HF -1817.2730452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1437 2.0922 -2.2784 3.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3251 -148.2665 -136.8204 10.8832 -5.1280 -4.2780

JOB |

Energies

Energy Value Units
SCF Done: -1817.27304524 Eh

Energy Value Units
HF -1817.2730452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1437 2.0922 -2.2784 3.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3251 -148.2665 -136.8204 10.8832 -5.1280 -4.2780

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1817.34393249 Eh

Energy Value Units
HF -1817.3439325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1033 2.0277 -2.2086 3.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0455 -147.7813 -136.7038 10.7333 -4.9153 -4.1240

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