GENERAL INFO

Title: propiconazole_RS_CONF92_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431964
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: -1817.26618949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2562 -5.3151 -0.3392 5.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6352 -144.3999 -138.5898 7.9048 -7.4134 -4.4701

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Energies

Energy Value Units
SCF Done: -1817.26618949 Eh
Zero-point correction 0.306812 Eh
Thermal correction to Energy 0.326945 Eh
Thermal correction to Enthalpy 0.327889 Eh
Thermal correction to Gibbs Free Energy 0.256105 Eh
Sum of electronic and zero-point Energies -1816.959377 Eh
Sum of electronic and thermal Energies -1816.939245 Eh
Sum of electronic and thermal Enthalpies -1816.938300 Eh
Sum of electronic and thermal Free Energies -1817.010084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2562 -5.3151 -0.3392 5.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6352 -144.3999 -138.5898 7.9048 -7.4134 -4.4701

JOB |

Energies

Energy Value Units
SCF Done: -1817.26618949 Eh

Energy Value Units
HF -1817.2661895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2562 -5.3151 -0.3392 5.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6352 -144.3999 -138.5898 7.9048 -7.4134 -4.4701

JOB |

Energies

Energy Value Units
SCF Done: -1817.26618949 Eh

Energy Value Units
HF -1817.2661895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2562 -5.3151 -0.3392 5.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6352 -144.3999 -138.5898 7.9048 -7.4134 -4.4701

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1817.33664330 Eh

Energy Value Units
HF -1817.3366433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1949 -5.2116 -0.3837 5.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5172 -144.1299 -138.2053 7.7982 -7.1813 -4.3333

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