GENERAL INFO

Title: tebuconazole_CONF153_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431848
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: -1322.95742087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4514 -4.0418 0.5695 8.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4156 -145.8910 -138.5309 7.7535 -0.4803 6.6822

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Energies

Energy Value Units
SCF Done: -1322.95742087 Eh
Zero-point correction 0.361344 Eh
Thermal correction to Energy 0.381882 Eh
Thermal correction to Enthalpy 0.382826 Eh
Thermal correction to Gibbs Free Energy 0.310884 Eh
Sum of electronic and zero-point Energies -1322.596077 Eh
Sum of electronic and thermal Energies -1322.575539 Eh
Sum of electronic and thermal Enthalpies -1322.574595 Eh
Sum of electronic and thermal Free Energies -1322.646537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4514 -4.0418 0.5695 8.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4156 -145.8910 -138.5309 7.7535 -0.4803 6.6822

JOB |

Energies

Energy Value Units
SCF Done: -1322.95742087 Eh

Energy Value Units
HF -1322.9574209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4514 -4.0418 0.5695 8.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4156 -145.8910 -138.5309 7.7535 -0.4803 6.6822

JOB |

Energies

Energy Value Units
SCF Done: -1322.95742087 Eh

Energy Value Units
HF -1322.9574209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4514 -4.0418 0.5695 8.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4156 -145.8910 -138.5309 7.7535 -0.4803 6.6822

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1323.01783294 Eh

Energy Value Units
HF -1323.0178329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3896 -3.9680 0.4956 8.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7610 -145.6362 -138.0640 7.6602 -0.4790 6.4874

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