GENERAL INFO

Title: propiconazole_RS_CONF65_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431965
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: -1817.26618060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5534 5.4793 -0.6282 5.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9635 -147.2241 -139.0062 9.1262 8.1904 2.8449

JOB |

Energies

Energy Value Units
SCF Done: -1817.26618060 Eh
Zero-point correction 0.306361 Eh
Thermal correction to Energy 0.326648 Eh
Thermal correction to Enthalpy 0.327593 Eh
Thermal correction to Gibbs Free Energy 0.255260 Eh
Sum of electronic and zero-point Energies -1816.959820 Eh
Sum of electronic and thermal Energies -1816.939532 Eh
Sum of electronic and thermal Enthalpies -1816.938588 Eh
Sum of electronic and thermal Free Energies -1817.010920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5534 5.4793 -0.6282 5.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9635 -147.2241 -139.0062 9.1262 8.1904 2.8449

JOB |

Energies

Energy Value Units
SCF Done: -1817.26618060 Eh

Energy Value Units
HF -1817.2661806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5534 5.4793 -0.6282 5.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9635 -147.2241 -139.0062 9.1262 8.1904 2.8449

JOB |

Energies

Energy Value Units
SCF Done: -1817.26618060 Eh

Energy Value Units
HF -1817.2661806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5534 5.4793 -0.6282 5.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9635 -147.2241 -139.0062 9.1262 8.1904 2.8449

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1817.33677521 Eh

Energy Value Units
HF -1817.3367752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5671 5.3830 -0.6525 5.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9129 -146.9728 -138.5791 9.0162 7.8752 2.7579

Report data Creative Commons License
This HTML file Creative Commons License