GENERAL INFO

Title: tetraconazole_CONF98_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431814
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2F4N3O
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2061.68329173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2986 1.6553 5.5262 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5624 -155.6846 -142.6406 2.4263 -0.3860 6.0298

JOB |

Energies

Energy Value Units
SCF Done: -2061.68329173 Eh
Zero-point correction 0.236402 Eh
Thermal correction to Energy 0.257400 Eh
Thermal correction to Enthalpy 0.258345 Eh
Thermal correction to Gibbs Free Energy 0.181167 Eh
Sum of electronic and zero-point Energies -2061.446889 Eh
Sum of electronic and thermal Energies -2061.425891 Eh
Sum of electronic and thermal Enthalpies -2061.424947 Eh
Sum of electronic and thermal Free Energies -2061.502125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2986 1.6553 5.5262 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5624 -155.6846 -142.6406 2.4263 -0.3860 6.0298

JOB |

Energies

Energy Value Units
SCF Done: -2061.68329173 Eh

Energy Value Units
HF -2061.6832917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2986 1.6553 5.5262 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5624 -155.6846 -142.6406 2.4263 -0.3860 6.0298

JOB |

Energies

Energy Value Units
SCF Done: -2061.68329173 Eh

Energy Value Units
HF -2061.6832917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2986 1.6553 5.5262 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5624 -155.6846 -142.6406 2.4263 -0.3860 6.0298

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.76795730 Eh

Energy Value Units
HF -2061.7679573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2477 1.5853 5.3948 5.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5701 -154.9165 -142.1703 2.2730 -0.6510 5.9429

Report data Creative Commons License
This HTML file Creative Commons License