GENERAL INFO

Title: tebuconazole_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465105
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C16H23ClN3O
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: -1323.39163407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3187 -2.5861 -0.6769 12.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9232 -114.7173 -123.0068 -5.1646 -3.3656 14.1654

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Energies

Energy Value Units
SCF Done: -1323.39163407 Eh
Zero-point correction 0.375276 Eh
Thermal correction to Energy 0.395629 Eh
Thermal correction to Enthalpy 0.396573 Eh
Thermal correction to Gibbs Free Energy 0.326627 Eh
Sum of electronic and zero-point Energies -1323.016358 Eh
Sum of electronic and thermal Energies -1322.996005 Eh
Sum of electronic and thermal Enthalpies -1322.995061 Eh
Sum of electronic and thermal Free Energies -1323.065007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3187 -2.5861 -0.6769 12.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9232 -114.7173 -123.0068 -5.1646 -3.3657 14.1654

JOB |

Energies

Energy Value Units
SCF Done: -1323.39163407 Eh

Energy Value Units
HF -1323.3916341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3187 -2.5861 -0.6769 12.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9232 -114.7173 -123.0068 -5.1646 -3.3656 14.1654

JOB |

Energies

Energy Value Units
SCF Done: -1323.39163407 Eh

Energy Value Units
HF -1323.3916341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3187 -2.5861 -0.6769 12.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9232 -114.7173 -123.0068 -5.1646 -3.3656 14.1654

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1323.45342293 Eh

Energy Value Units
HF -1323.4534229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3370 -2.6947 -0.7020 12.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5462 -114.2880 -122.6384 -5.3907 -3.5059 13.8775

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