GENERAL INFO

Title: diniconazole_E_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466076
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

JOB |

Energies

Energy Value Units
SCF Done: -1742.46112830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.7337 -0.7117 -5.7233 18.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6838 -118.7159 -126.9169 -19.7365 -19.0955 2.0029

JOB |

Energies

Energy Value Units
SCF Done: -1742.46112830 Eh
Zero-point correction 0.311935 Eh
Thermal correction to Energy 0.332670 Eh
Thermal correction to Enthalpy 0.333615 Eh
Thermal correction to Gibbs Free Energy 0.261225 Eh
Sum of electronic and zero-point Energies -1742.149193 Eh
Sum of electronic and thermal Energies -1742.128458 Eh
Sum of electronic and thermal Enthalpies -1742.127514 Eh
Sum of electronic and thermal Free Energies -1742.199903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.7337 -0.7117 -5.7233 18.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6838 -118.7159 -126.9170 -19.7365 -19.0955 2.0029

JOB |

Energies

Energy Value Units
SCF Done: -1742.46112830 Eh

Energy Value Units
HF -1742.4611283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.7337 -0.7117 -5.7233 18.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6838 -118.7159 -126.9170 -19.7365 -19.0955 2.0029

JOB |

Energies

Energy Value Units
SCF Done: -1742.46112830 Eh

Energy Value Units
HF -1742.4611283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.7337 -0.7117 -5.7233 18.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6838 -118.7159 -126.9170 -19.7365 -19.0955 2.0029

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1742.52758474 Eh

Energy Value Units
HF -1742.5275847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.7347 -0.7844 -5.7433 18.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5311 -118.4457 -126.5193 -19.5887 -19.0907 2.1004

Report data Creative Commons License
This HTML file Creative Commons License