GENERAL INFO

Title: diniconazole_Z_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466078
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: -1742.45332068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1195 4.9750 2.6133 11.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6578 -113.1348 -135.5622 9.2606 6.0055 5.4341

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Energies

Energy Value Units
SCF Done: -1742.45332068 Eh
Zero-point correction 0.312597 Eh
Thermal correction to Energy 0.332870 Eh
Thermal correction to Enthalpy 0.333814 Eh
Thermal correction to Gibbs Free Energy 0.263314 Eh
Sum of electronic and zero-point Energies -1742.140723 Eh
Sum of electronic and thermal Energies -1742.120451 Eh
Sum of electronic and thermal Enthalpies -1742.119506 Eh
Sum of electronic and thermal Free Energies -1742.190007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1195 4.9750 2.6133 11.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6578 -113.1348 -135.5622 9.2606 6.0055 5.4341

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Energies

Energy Value Units
SCF Done: -1742.45332068 Eh

Energy Value Units
HF -1742.4533207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1195 4.9750 2.6133 11.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6578 -113.1348 -135.5622 9.2606 6.0055 5.4341

JOB |

Energies

Energy Value Units
SCF Done: -1742.45332068 Eh

Energy Value Units
HF -1742.4533207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1195 4.9750 2.6133 11.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6578 -113.1348 -135.5622 9.2606 6.0055 5.4341

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1742.51978928 Eh

Energy Value Units
HF -1742.5197893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0502 5.0400 2.6226 11.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5004 -112.7858 -134.8606 9.4602 5.9714 5.2757

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