GENERAL INFO

Title: propiconazole_RR_CONF117_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431987
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: -1817.27268486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8084 0.3391 -4.1493 4.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5214 -143.2584 -139.6358 13.7258 -1.4659 -0.7502

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Energies

Energy Value Units
SCF Done: -1817.27268486 Eh
Zero-point correction 0.306168 Eh
Thermal correction to Energy 0.326571 Eh
Thermal correction to Enthalpy 0.327515 Eh
Thermal correction to Gibbs Free Energy 0.254327 Eh
Sum of electronic and zero-point Energies -1816.966517 Eh
Sum of electronic and thermal Energies -1816.946114 Eh
Sum of electronic and thermal Enthalpies -1816.945170 Eh
Sum of electronic and thermal Free Energies -1817.018358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8084 0.3391 -4.1493 4.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5214 -143.2584 -139.6358 13.7258 -1.4659 -0.7502

JOB |

Energies

Energy Value Units
SCF Done: -1817.27268486 Eh

Energy Value Units
HF -1817.2726849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8084 0.3391 -4.1493 4.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5213 -143.2584 -139.6358 13.7258 -1.4659 -0.7502

JOB |

Energies

Energy Value Units
SCF Done: -1817.27268486 Eh

Energy Value Units
HF -1817.2726849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8084 0.3391 -4.1493 4.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5213 -143.2584 -139.6358 13.7258 -1.4659 -0.7502

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1817.34361079 Eh

Energy Value Units
HF -1817.3436108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7806 0.2928 -4.0654 4.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3300 -142.7993 -139.4877 13.4669 -1.3851 -0.6174

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