GENERAL INFO

Title: diniconazole_Z_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432478
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: -1742.02353080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8276 -0.4675 1.3693 1.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4131 -148.0377 -139.8927 -2.2332 3.8756 9.2769

JOB |

Energies

Energy Value Units
SCF Done: -1742.02353080 Eh
Zero-point correction 0.298961 Eh
Thermal correction to Energy 0.319305 Eh
Thermal correction to Enthalpy 0.320249 Eh
Thermal correction to Gibbs Free Energy 0.248729 Eh
Sum of electronic and zero-point Energies -1741.724570 Eh
Sum of electronic and thermal Energies -1741.704226 Eh
Sum of electronic and thermal Enthalpies -1741.703282 Eh
Sum of electronic and thermal Free Energies -1741.774802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8276 -0.4675 1.3693 1.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4131 -148.0377 -139.8927 -2.2332 3.8756 9.2769

JOB |

Energies

Energy Value Units
SCF Done: -1742.02353080 Eh

Energy Value Units
HF -1742.0235308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8276 -0.4675 1.3693 1.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4131 -148.0377 -139.8927 -2.2332 3.8756 9.2769

JOB |

Energies

Energy Value Units
SCF Done: -1742.02353080 Eh

Energy Value Units
HF -1742.0235308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8276 -0.4675 1.3693 1.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4131 -148.0377 -139.8927 -2.2332 3.8756 9.2769

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1742.08847961 Eh

Energy Value Units
HF -1742.0884796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8715 -0.5134 1.3879 1.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1671 -147.6101 -139.4163 -2.1039 3.7915 8.9138

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