GENERAL INFO

Title: tebuconazole_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431844
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: -1322.95898797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6648 -1.8261 2.8909 5.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7145 -141.3153 -133.2296 0.4844 -12.1180 -0.3471

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Energies

Energy Value Units
SCF Done: -1322.95898797 Eh
Zero-point correction 0.361583 Eh
Thermal correction to Energy 0.382015 Eh
Thermal correction to Enthalpy 0.382959 Eh
Thermal correction to Gibbs Free Energy 0.311259 Eh
Sum of electronic and zero-point Energies -1322.597405 Eh
Sum of electronic and thermal Energies -1322.576973 Eh
Sum of electronic and thermal Enthalpies -1322.576029 Eh
Sum of electronic and thermal Free Energies -1322.647729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6648 -1.8261 2.8909 5.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7145 -141.3153 -133.2296 0.4844 -12.1180 -0.3471

JOB |

Energies

Energy Value Units
SCF Done: -1322.95898797 Eh

Energy Value Units
HF -1322.958988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6648 -1.8261 2.8909 5.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7145 -141.3153 -133.2296 0.4844 -12.1180 -0.3471

JOB |

Energies

Energy Value Units
SCF Done: -1322.95898797 Eh

Energy Value Units
HF -1322.958988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6648 -1.8261 2.8909 5.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7145 -141.3153 -133.2296 0.4844 -12.1180 -0.3471

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1323.01941118 Eh

Energy Value Units
HF -1323.0194112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7081 -1.8025 2.7912 4.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4814 -141.0453 -132.8414 0.5685 -11.9039 -0.3399

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