GENERAL INFO

Title: azaconazole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432637
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11Cl2N3O2
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: -1699.28040444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4967 -5.0973 -3.1628 6.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0134 -130.7815 -121.3220 11.5696 2.5616 9.3014

JOB |

Energies

Energy Value Units
SCF Done: -1699.28040444 Eh
Zero-point correction 0.221887 Eh
Thermal correction to Energy 0.238211 Eh
Thermal correction to Enthalpy 0.239155 Eh
Thermal correction to Gibbs Free Energy 0.174823 Eh
Sum of electronic and zero-point Energies -1699.058517 Eh
Sum of electronic and thermal Energies -1699.042194 Eh
Sum of electronic and thermal Enthalpies -1699.041249 Eh
Sum of electronic and thermal Free Energies -1699.105582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4967 -5.0973 -3.1628 6.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0134 -130.7815 -121.3220 11.5696 2.5616 9.3014

JOB |

Energies

Energy Value Units
SCF Done: -1699.28040444 Eh

Energy Value Units
HF -1699.2804044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4967 -5.0973 -3.1628 6.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0134 -130.7815 -121.3220 11.5696 2.5616 9.3014

JOB |

Energies

Energy Value Units
SCF Done: -1699.28040444 Eh

Energy Value Units
HF -1699.2804044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4967 -5.0973 -3.1628 6.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0134 -130.7815 -121.3220 11.5696 2.5616 9.3014

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1699.34465548 Eh

Energy Value Units
HF -1699.3446555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5338 -4.9960 -3.0775 6.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8100 -130.4178 -121.1103 11.2049 2.4573 8.9473

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