GENERAL INFO

Title: tetraconazole_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431815
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: -2061.68341866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0755 -0.1851 0.5638 5.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8487 -155.9904 -148.5103 4.0021 7.1859 -3.6278

JOB |

Energies

Energy Value Units
SCF Done: -2061.68341866 Eh
Zero-point correction 0.236505 Eh
Thermal correction to Energy 0.256612 Eh
Thermal correction to Enthalpy 0.257556 Eh
Thermal correction to Gibbs Free Energy 0.183423 Eh
Sum of electronic and zero-point Energies -2061.446913 Eh
Sum of electronic and thermal Energies -2061.426807 Eh
Sum of electronic and thermal Enthalpies -2061.425863 Eh
Sum of electronic and thermal Free Energies -2061.499995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0755 -0.1851 0.5638 5.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8487 -155.9904 -148.5103 4.0021 7.1859 -3.6278

JOB |

Energies

Energy Value Units
SCF Done: -2061.68341866 Eh

Energy Value Units
HF -2061.6834187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0755 -0.1851 0.5638 5.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8487 -155.9904 -148.5103 4.0021 7.1859 -3.6278

JOB |

Energies

Energy Value Units
SCF Done: -2061.68341866 Eh

Energy Value Units
HF -2061.6834187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0755 -0.1851 0.5638 5.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8487 -155.9904 -148.5103 4.0021 7.1859 -3.6278

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.76808537 Eh

Energy Value Units
HF -2061.7680854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0047 -0.1970 0.5116 5.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3438 -155.2696 -147.8107 4.0084 7.0524 -3.3874

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