GENERAL INFO

Title: tebuconazole_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466136
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

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Energies

Energy Value Units
SCF Done: -1323.39869217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3396 9.3222 -2.1297 10.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4873 -83.3634 -126.6605 14.5126 -0.7148 -12.2945

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Energies

Energy Value Units
SCF Done: -1323.39869217 Eh
Zero-point correction 0.375264 Eh
Thermal correction to Energy 0.395627 Eh
Thermal correction to Enthalpy 0.396571 Eh
Thermal correction to Gibbs Free Energy 0.326464 Eh
Sum of electronic and zero-point Energies -1323.023428 Eh
Sum of electronic and thermal Energies -1323.003065 Eh
Sum of electronic and thermal Enthalpies -1323.002121 Eh
Sum of electronic and thermal Free Energies -1323.072228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3396 9.3222 -2.1297 10.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4873 -83.3634 -126.6605 14.5126 -0.7148 -12.2945

JOB |

Energies

Energy Value Units
SCF Done: -1323.39869217 Eh

Energy Value Units
HF -1323.3986922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3396 9.3222 -2.1297 10.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4873 -83.3634 -126.6605 14.5126 -0.7148 -12.2945

JOB |

Energies

Energy Value Units
SCF Done: -1323.39869217 Eh

Energy Value Units
HF -1323.3986922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3396 9.3222 -2.1297 10.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4873 -83.3634 -126.6605 14.5126 -0.7148 -12.2945

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1323.46036840 Eh

Energy Value Units
HF -1323.4603684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3146 9.3556 -2.1084 10.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3263 -83.3278 -126.2314 14.2239 -0.5279 -12.2254

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