GENERAL INFO

Title: diniconazole_E_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432489
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: -1742.02366974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3766 -0.5376 0.8157 1.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0125 -148.1895 -139.9572 4.2726 2.4086 2.8730

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Energies

Energy Value Units
SCF Done: -1742.02366974 Eh
Zero-point correction 0.299353 Eh
Thermal correction to Energy 0.319555 Eh
Thermal correction to Enthalpy 0.320499 Eh
Thermal correction to Gibbs Free Energy 0.249095 Eh
Sum of electronic and zero-point Energies -1741.724317 Eh
Sum of electronic and thermal Energies -1741.704115 Eh
Sum of electronic and thermal Enthalpies -1741.703171 Eh
Sum of electronic and thermal Free Energies -1741.774575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3766 -0.5376 0.8157 1.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0125 -148.1895 -139.9572 4.2726 2.4086 2.8730

JOB |

Energies

Energy Value Units
SCF Done: -1742.02366974 Eh

Energy Value Units
HF -1742.0236697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3766 -0.5376 0.8157 1.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0125 -148.1895 -139.9572 4.2726 2.4086 2.8730

JOB |

Energies

Energy Value Units
SCF Done: -1742.02366974 Eh

Energy Value Units
HF -1742.0236697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3766 -0.5376 0.8157 1.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0125 -148.1895 -139.9572 4.2726 2.4086 2.8730

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1742.08868099 Eh

Energy Value Units
HF -1742.088681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3493 -0.5005 0.7291 1.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8384 -147.5727 -139.5566 4.3179 2.3688 2.8021

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