GENERAL INFO

Title: tetraconazole_CONF361_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431817
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: -2061.68329156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2979 1.6554 5.5263 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5739 -155.6773 -142.6395 2.4243 -0.3868 6.0299

JOB |

Energies

Energy Value Units
SCF Done: -2061.68329156 Eh
Zero-point correction 0.236404 Eh
Thermal correction to Energy 0.257401 Eh
Thermal correction to Enthalpy 0.258345 Eh
Thermal correction to Gibbs Free Energy 0.181181 Eh
Sum of electronic and zero-point Energies -2061.446888 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 -2061.502111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2979 1.6554 5.5263 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5739 -155.6773 -142.6395 2.4243 -0.3868 6.0299

JOB |

Energies

Energy Value Units
SCF Done: -2061.68329156 Eh

Energy Value Units
HF -2061.6832916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2979 1.6554 5.5263 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5739 -155.6773 -142.6395 2.4243 -0.3868 6.0299

JOB |

Energies

Energy Value Units
SCF Done: -2061.68329156 Eh

Energy Value Units
HF -2061.6832916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2979 1.6554 5.5263 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5739 -155.6773 -142.6395 2.4243 -0.3868 6.0299

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.76795768 Eh

Energy Value Units
HF -2061.7679577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2469 1.5854 5.3949 5.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5813 -154.9093 -142.1691 2.2711 -0.6517 5.9429

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