GENERAL INFO

Title: propiconazole_RS_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431970
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: -1817.27301734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3587 2.5333 2.0992 4.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8159 -147.8001 -136.5922 10.5784 4.8863 4.1189

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Energies

Energy Value Units
SCF Done: -1817.27301734 Eh
Zero-point correction 0.306115 Eh
Thermal correction to Energy 0.326626 Eh
Thermal correction to Enthalpy 0.327571 Eh
Thermal correction to Gibbs Free Energy 0.253599 Eh
Sum of electronic and zero-point Energies -1816.966903 Eh
Sum of electronic and thermal Energies -1816.946391 Eh
Sum of electronic and thermal Enthalpies -1816.945447 Eh
Sum of electronic and thermal Free Energies -1817.019418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3587 2.5333 2.0992 4.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8160 -147.8001 -136.5922 10.5784 4.8863 4.1189

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Energies

Energy Value Units
SCF Done: -1817.27301734 Eh

Energy Value Units
HF -1817.2730173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3587 2.5333 2.0992 4.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8159 -147.8001 -136.5922 10.5784 4.8863 4.1189

JOB |

Energies

Energy Value Units
SCF Done: -1817.27301734 Eh

Energy Value Units
HF -1817.2730173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3587 2.5333 2.0992 4.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8159 -147.8001 -136.5922 10.5784 4.8863 4.1189

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1817.34389455 Eh

Energy Value Units
HF -1817.3438945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3185 2.4520 2.0372 3.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5671 -147.2643 -136.4685 10.4254 4.6666 4.0100

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