GENERAL INFO

Title: propiconazole_RS_CONF95_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431963
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1817.26588913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4048 5.1667 -1.7835 5.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9405 -145.5087 -141.4977 11.4078 8.5228 2.2185

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Energies

Energy Value Units
SCF Done: -1817.26588913 Eh
Zero-point correction 0.306689 Eh
Thermal correction to Energy 0.326887 Eh
Thermal correction to Enthalpy 0.327831 Eh
Thermal correction to Gibbs Free Energy 0.256020 Eh
Sum of electronic and zero-point Energies -1816.959200 Eh
Sum of electronic and thermal Energies -1816.939002 Eh
Sum of electronic and thermal Enthalpies -1816.938058 Eh
Sum of electronic and thermal Free Energies -1817.009869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4048 5.1667 -1.7835 5.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9405 -145.5087 -141.4976 11.4078 8.5228 2.2185

JOB |

Energies

Energy Value Units
SCF Done: -1817.26588913 Eh

Energy Value Units
HF -1817.2658891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4048 5.1667 -1.7835 5.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9405 -145.5087 -141.4977 11.4078 8.5228 2.2185

JOB |

Energies

Energy Value Units
SCF Done: -1817.26588913 Eh

Energy Value Units
HF -1817.2658891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4048 5.1667 -1.7835 5.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9405 -145.5087 -141.4977 11.4078 8.5228 2.2185

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1817.33650915 Eh

Energy Value Units
HF -1817.3365091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4266 5.0699 -1.7777 5.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9923 -145.2873 -140.9571 11.2225 8.2762 2.2080

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