GENERAL INFO

Title: penconazole_CONF77_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465096
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C13H16Cl2N3
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: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1589.77300732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9076 -0.3375 -4.2344 12.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4292 -110.8819 -108.6727 -8.8981 -2.6957 5.7069

JOB |

Energies

Energy Value Units
SCF Done: -1589.77300732 Eh
Zero-point correction 0.277573 Eh
Thermal correction to Energy 0.294248 Eh
Thermal correction to Enthalpy 0.295192 Eh
Thermal correction to Gibbs Free Energy 0.232101 Eh
Sum of electronic and zero-point Energies -1589.495435 Eh
Sum of electronic and thermal Energies -1589.478760 Eh
Sum of electronic and thermal Enthalpies -1589.477816 Eh
Sum of electronic and thermal Free Energies -1589.540906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9076 -0.3375 -4.2344 12.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4292 -110.8819 -108.6727 -8.8981 -2.6957 5.7069

JOB |

Energies

Energy Value Units
SCF Done: -1589.77300732 Eh

Energy Value Units
HF -1589.7730073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9076 -0.3375 -4.2344 12.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4293 -110.8819 -108.6727 -8.8981 -2.6957 5.7069

JOB |

Energies

Energy Value Units
SCF Done: -1589.77300732 Eh

Energy Value Units
HF -1589.7730073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9076 -0.3375 -4.2344 12.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4293 -110.8819 -108.6727 -8.8981 -2.6957 5.7069

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1589.82936590 Eh

Energy Value Units
HF -1589.8293659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8673 -0.2657 -4.1828 12.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3656 -110.2097 -108.3010 -8.9693 -2.5961 5.4406

Report data Creative Commons License
This HTML file Creative Commons License