GENERAL INFO

Title: hexaconazole_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432265
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17Cl2N3O
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: -1703.92747035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5972 -0.4700 1.2176 2.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6413 -141.1920 -130.1821 3.1409 -8.6885 -2.7334

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Energies

Energy Value Units
SCF Done: -1703.92747035 Eh
Zero-point correction 0.295871 Eh
Thermal correction to Energy 0.315008 Eh
Thermal correction to Enthalpy 0.315952 Eh
Thermal correction to Gibbs Free Energy 0.246233 Eh
Sum of electronic and zero-point Energies -1703.631599 Eh
Sum of electronic and thermal Energies -1703.612462 Eh
Sum of electronic and thermal Enthalpies -1703.611518 Eh
Sum of electronic and thermal Free Energies -1703.681238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5972 -0.4700 1.2176 2.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6413 -141.1920 -130.1821 3.1409 -8.6885 -2.7334

JOB |

Energies

Energy Value Units
SCF Done: -1703.92747035 Eh

Energy Value Units
HF -1703.9274704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5972 -0.4700 1.2176 2.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6413 -141.1920 -130.1821 3.1409 -8.6885 -2.7334

JOB |

Energies

Energy Value Units
SCF Done: -1703.92747035 Eh

Energy Value Units
HF -1703.9274704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5972 -0.4700 1.2176 2.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6413 -141.1920 -130.1821 3.1409 -8.6885 -2.7334

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1703.98892461 Eh

Energy Value Units
HF -1703.9889246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6177 -0.5012 1.1596 2.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1836 -140.7735 -129.8517 2.9894 -8.3094 -2.7091

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