GENERAL INFO

Title: diniconazole_Z_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465050
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C15H18Cl2N3O
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: 1 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

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Energies

Energy Value Units
SCF Done: -1742.45905818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1020 11.5855 -1.8760 13.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5745 -86.8227 -128.0965 -19.1463 -0.9233 -6.2626

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Energies

Energy Value Units
SCF Done: -1742.45905818 Eh
Zero-point correction 0.312506 Eh
Thermal correction to Energy 0.332704 Eh
Thermal correction to Enthalpy 0.333648 Eh
Thermal correction to Gibbs Free Energy 0.263479 Eh
Sum of electronic and zero-point Energies -1742.146552 Eh
Sum of electronic and thermal Energies -1742.126354 Eh
Sum of electronic and thermal Enthalpies -1742.125410 Eh
Sum of electronic and thermal Free Energies -1742.195579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1020 11.5855 -1.8760 13.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5745 -86.8227 -128.0965 -19.1463 -0.9233 -6.2626

JOB |

Energies

Energy Value Units
SCF Done: -1742.45905818 Eh

Energy Value Units
HF -1742.4590582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1020 11.5855 -1.8760 13.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5745 -86.8227 -128.0965 -19.1463 -0.9233 -6.2626

JOB |

Energies

Energy Value Units
SCF Done: -1742.45905818 Eh

Energy Value Units
HF -1742.4590582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1020 11.5855 -1.8760 13.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5745 -86.8227 -128.0965 -19.1463 -0.9233 -6.2626

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1742.52575481 Eh

Energy Value Units
HF -1742.5257548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0887 11.4733 -1.8360 13.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1871 -86.6515 -127.6061 -18.8478 -0.8335 -6.4873

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