GENERAL INFO

Title: penconazole_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432022
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H15Cl2N3
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: -1589.34488689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1619 5.3858 -4.6964 7.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5926 -133.1526 -112.7503 -5.5163 1.4128 -5.0682

JOB |

Energies

Energy Value Units
SCF Done: -1589.34488689 Eh
Zero-point correction 0.263023 Eh
Thermal correction to Energy 0.280019 Eh
Thermal correction to Enthalpy 0.280963 Eh
Thermal correction to Gibbs Free Energy 0.215676 Eh
Sum of electronic and zero-point Energies -1589.081864 Eh
Sum of electronic and thermal Energies -1589.064868 Eh
Sum of electronic and thermal Enthalpies -1589.063924 Eh
Sum of electronic and thermal Free Energies -1589.129211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1619 5.3858 -4.6964 7.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5926 -133.1526 -112.7503 -5.5163 1.4128 -5.0682

JOB |

Energies

Energy Value Units
SCF Done: -1589.34488689 Eh

Energy Value Units
HF -1589.3448869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1619 5.3858 -4.6964 7.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5926 -133.1525 -112.7503 -5.5163 1.4128 -5.0682

JOB |

Energies

Energy Value Units
SCF Done: -1589.34488689 Eh

Energy Value Units
HF -1589.3448869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1619 5.3858 -4.6964 7.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5926 -133.1525 -112.7503 -5.5163 1.4128 -5.0682

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1589.39963972 Eh

Energy Value Units
HF -1589.3996397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1276 5.3531 -4.6497 7.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3273 -132.6472 -112.6855 -5.3992 1.4456 -4.9096

Report data Creative Commons License
This HTML file Creative Commons License