GENERAL INFO

Title: tetraconazole_CONF257_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431818
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2F4N3O
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: -2061.68330642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3991 1.5922 5.4966 5.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6583 -156.7897 -143.0307 2.6239 -0.1511 5.9187

JOB |

Energies

Energy Value Units
SCF Done: -2061.68330642 Eh
Zero-point correction 0.236392 Eh
Thermal correction to Energy 0.256526 Eh
Thermal correction to Enthalpy 0.257470 Eh
Thermal correction to Gibbs Free Energy 0.183146 Eh
Sum of electronic and zero-point Energies -2061.446914 Eh
Sum of electronic and thermal Energies -2061.426780 Eh
Sum of electronic and thermal Enthalpies -2061.425836 Eh
Sum of electronic and thermal Free Energies -2061.500160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3991 1.5922 5.4966 5.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6583 -156.7897 -143.0307 2.6239 -0.1511 5.9187

JOB |

Energies

Energy Value Units
SCF Done: -2061.68330642 Eh

Energy Value Units
HF -2061.6833064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3991 1.5922 5.4966 5.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6583 -156.7897 -143.0307 2.6239 -0.1511 5.9187

JOB |

Energies

Energy Value Units
SCF Done: -2061.68330642 Eh

Energy Value Units
HF -2061.6833064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3991 1.5922 5.4966 5.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6583 -156.7897 -143.0307 2.6239 -0.1511 5.9187

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.76796887 Eh

Energy Value Units
HF -2061.7679689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3497 1.5237 5.3653 5.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7195 -156.0044 -142.5535 2.4552 -0.4190 5.8360

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