GENERAL INFO

Title: oxpoconazole_CONF84_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432057
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H24ClN3O2
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: -1513.78277459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8345 -4.8427 3.7983 6.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7715 -163.9470 -166.1179 23.7782 -1.2720 0.1818

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Energies

Energy Value Units
SCF Done: -1513.78277459 Eh
Zero-point correction 0.406290 Eh
Thermal correction to Energy 0.429819 Eh
Thermal correction to Enthalpy 0.430763 Eh
Thermal correction to Gibbs Free Energy 0.351546 Eh
Sum of electronic and zero-point Energies -1513.376484 Eh
Sum of electronic and thermal Energies -1513.352956 Eh
Sum of electronic and thermal Enthalpies -1513.352012 Eh
Sum of electronic and thermal Free Energies -1513.431228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8345 -4.8427 3.7983 6.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7715 -163.9470 -166.1179 23.7782 -1.2720 0.1818

JOB |

Energies

Energy Value Units
SCF Done: -1513.78277459 Eh

Energy Value Units
HF -1513.7827746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8345 -4.8427 3.7983 6.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7715 -163.9470 -166.1179 23.7782 -1.2720 0.1818

JOB |

Energies

Energy Value Units
SCF Done: -1513.78277459 Eh

Energy Value Units
HF -1513.7827746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8345 -4.8427 3.7983 6.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7715 -163.9470 -166.1179 23.7782 -1.2720 0.1818

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1513.85758128 Eh

Energy Value Units
HF -1513.8575813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8297 -4.7904 3.8525 6.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7195 -163.5954 -165.6485 23.4431 -1.1876 0.0534

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