GENERAL INFO

Title: tebuconazole_CONF155_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431847
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: -1322.95742072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4518 -4.0399 0.5697 8.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4129 -145.8842 -138.5406 7.7469 -0.4803 6.6772

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Energies

Energy Value Units
SCF Done: -1322.95742072 Eh
Zero-point correction 0.361340 Eh
Thermal correction to Energy 0.381880 Eh
Thermal correction to Enthalpy 0.382825 Eh
Thermal correction to Gibbs Free Energy 0.310839 Eh
Sum of electronic and zero-point Energies -1322.596081 Eh
Sum of electronic and thermal Energies -1322.575540 Eh
Sum of electronic and thermal Enthalpies -1322.574596 Eh
Sum of electronic and thermal Free Energies -1322.646582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4518 -4.0399 0.5697 8.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4129 -145.8842 -138.5406 7.7469 -0.4803 6.6772

JOB |

Energies

Energy Value Units
SCF Done: -1322.95742072 Eh

Energy Value Units
HF -1322.9574207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4518 -4.0399 0.5697 8.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4129 -145.8842 -138.5406 7.7469 -0.4803 6.6772

JOB |

Energies

Energy Value Units
SCF Done: -1322.95742072 Eh

Energy Value Units
HF -1322.9574207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4518 -4.0399 0.5697 8.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4129 -145.8842 -138.5406 7.7469 -0.4803 6.6772

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1323.01783292 Eh

Energy Value Units
HF -1323.0178329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3901 -3.9661 0.4958 8.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7583 -145.6297 -138.0734 7.6537 -0.4791 6.4826

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