GENERAL INFO

Title: propiconazole_RS_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431968
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: -1817.27298063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5698 3.3737 1.1659 3.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2846 -143.2623 -144.4091 13.3384 5.7691 4.0523

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Energies

Energy Value Units
SCF Done: -1817.27298063 Eh
Zero-point correction 0.306262 Eh
Thermal correction to Energy 0.326622 Eh
Thermal correction to Enthalpy 0.327566 Eh
Thermal correction to Gibbs Free Energy 0.254621 Eh
Sum of electronic and zero-point Energies -1816.966718 Eh
Sum of electronic and thermal Energies -1816.946359 Eh
Sum of electronic and thermal Enthalpies -1816.945415 Eh
Sum of electronic and thermal Free Energies -1817.018360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5698 3.3737 1.1659 3.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2846 -143.2623 -144.4091 13.3384 5.7691 4.0523

JOB |

Energies

Energy Value Units
SCF Done: -1817.27298063 Eh

Energy Value Units
HF -1817.2729806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5698 3.3737 1.1659 3.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2846 -143.2623 -144.4091 13.3384 5.7691 4.0523

JOB |

Energies

Energy Value Units
SCF Done: -1817.27298063 Eh

Energy Value Units
HF -1817.2729806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5698 3.3737 1.1659 3.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2846 -143.2623 -144.4091 13.3384 5.7691 4.0523

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1817.34393672 Eh

Energy Value Units
HF -1817.3439367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5614 3.2790 1.1323 3.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1900 -142.9859 -143.9112 13.0559 5.5639 3.9093

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