GENERAL INFO

Title: diniconazole_E_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432487
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17Cl2N3O
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: -1742.02085873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8224 2.2890 -3.7981 4.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7359 -139.9416 -146.2881 -5.2550 -3.8962 -5.5715

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Energies

Energy Value Units
SCF Done: -1742.02085873 Eh
Zero-point correction 0.299578 Eh
Thermal correction to Energy 0.319615 Eh
Thermal correction to Enthalpy 0.320559 Eh
Thermal correction to Gibbs Free Energy 0.249649 Eh
Sum of electronic and zero-point Energies -1741.721281 Eh
Sum of electronic and thermal Energies -1741.701244 Eh
Sum of electronic and thermal Enthalpies -1741.700299 Eh
Sum of electronic and thermal Free Energies -1741.771210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8224 2.2890 -3.7981 4.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7359 -139.9416 -146.2881 -5.2550 -3.8962 -5.5715

JOB |

Energies

Energy Value Units
SCF Done: -1742.02085873 Eh

Energy Value Units
HF -1742.0208587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8224 2.2890 -3.7981 4.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7359 -139.9416 -146.2881 -5.2550 -3.8962 -5.5715

JOB |

Energies

Energy Value Units
SCF Done: -1742.02085873 Eh

Energy Value Units
HF -1742.0208587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8224 2.2890 -3.7981 4.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7359 -139.9416 -146.2881 -5.2550 -3.8962 -5.5715

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1742.08585563 Eh

Energy Value Units
HF -1742.0858556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8134 2.2450 -3.6841 4.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6055 -139.7451 -145.5375 -5.1964 -3.9200 -5.3244

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