GENERAL INFO

Title: propiconazole_RR_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431979
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: -1817.26553034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3479 -0.4764 -1.4809 5.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3665 -153.4810 -134.7518 -5.9229 -4.4240 0.4518

JOB |

Energies

Energy Value Units
SCF Done: -1817.26553034 Eh
Zero-point correction 0.306889 Eh
Thermal correction to Energy 0.327064 Eh
Thermal correction to Enthalpy 0.328008 Eh
Thermal correction to Gibbs Free Energy 0.255202 Eh
Sum of electronic and zero-point Energies -1816.958641 Eh
Sum of electronic and thermal Energies -1816.938467 Eh
Sum of electronic and thermal Enthalpies -1816.937523 Eh
Sum of electronic and thermal Free Energies -1817.010329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3479 -0.4764 -1.4809 5.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3665 -153.4810 -134.7518 -5.9229 -4.4240 0.4518

JOB |

Energies

Energy Value Units
SCF Done: -1817.26553034 Eh

Energy Value Units
HF -1817.2655303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3479 -0.4764 -1.4809 5.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3664 -153.4810 -134.7518 -5.9229 -4.4240 0.4518

JOB |

Energies

Energy Value Units
SCF Done: -1817.26553034 Eh

Energy Value Units
HF -1817.2655303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3479 -0.4764 -1.4809 5.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3664 -153.4810 -134.7518 -5.9229 -4.4240 0.4518

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1817.33610482 Eh

Energy Value Units
HF -1817.3361048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2538 -0.5640 -1.4074 5.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8648 -153.0926 -134.6363 -5.8059 -4.3051 0.3208

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