GENERAL INFO

Title: diniconazole_Z_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466079
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: -1742.45816779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6775 10.4327 -3.1144 14.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4324 -83.8507 -133.8505 -11.6777 -3.7118 -7.8946

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Energies

Energy Value Units
SCF Done: -1742.45816779 Eh
Zero-point correction 0.311775 Eh
Thermal correction to Energy 0.332349 Eh
Thermal correction to Enthalpy 0.333293 Eh
Thermal correction to Gibbs Free Energy 0.260749 Eh
Sum of electronic and zero-point Energies -1742.146393 Eh
Sum of electronic and thermal Energies -1742.125819 Eh
Sum of electronic and thermal Enthalpies -1742.124875 Eh
Sum of electronic and thermal Free Energies -1742.197419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6775 10.4327 -3.1144 14.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4324 -83.8507 -133.8505 -11.6777 -3.7118 -7.8946

JOB |

Energies

Energy Value Units
SCF Done: -1742.45816779 Eh

Energy Value Units
HF -1742.4581678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6775 10.4327 -3.1144 14.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4324 -83.8507 -133.8505 -11.6777 -3.7118 -7.8946

JOB |

Energies

Energy Value Units
SCF Done: -1742.45816779 Eh

Energy Value Units
HF -1742.4581678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6775 10.4327 -3.1144 14.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4324 -83.8507 -133.8505 -11.6777 -3.7118 -7.8946

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1742.52488229 Eh

Energy Value Units
HF -1742.5248823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5686 10.3650 -3.0261 14.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5564 -83.8169 -133.1714 -11.6441 -3.5533 -8.0894

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