GENERAL INFO

Title: tebuconazole_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431845
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H22ClN3O
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: -1322.95833119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7389 -5.1280 -0.1851 6.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4329 -144.1037 -135.2766 8.4617 -3.6848 9.9813

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Energies

Energy Value Units
SCF Done: -1322.95833119 Eh
Zero-point correction 0.361657 Eh
Thermal correction to Energy 0.382112 Eh
Thermal correction to Enthalpy 0.383057 Eh
Thermal correction to Gibbs Free Energy 0.311171 Eh
Sum of electronic and zero-point Energies -1322.596674 Eh
Sum of electronic and thermal Energies -1322.576219 Eh
Sum of electronic and thermal Enthalpies -1322.575275 Eh
Sum of electronic and thermal Free Energies -1322.647160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7389 -5.1280 -0.1851 6.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4329 -144.1037 -135.2766 8.4617 -3.6848 9.9813

JOB |

Energies

Energy Value Units
SCF Done: -1322.95833119 Eh

Energy Value Units
HF -1322.9583312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7389 -5.1280 -0.1851 6.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4329 -144.1037 -135.2766 8.4617 -3.6848 9.9813

JOB |

Energies

Energy Value Units
SCF Done: -1322.95833119 Eh

Energy Value Units
HF -1322.9583312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7389 -5.1280 -0.1851 6.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4329 -144.1037 -135.2766 8.4617 -3.6848 9.9813

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1323.01864335 Eh

Energy Value Units
HF -1323.0186433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7726 -5.0094 -0.2314 6.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3204 -143.8305 -134.9193 8.2988 -3.5747 9.6978

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