GENERAL INFO

Title: azaconazole_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432629
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1699.27630578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1868 -4.6671 0.3550 5.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9217 -119.9173 -117.0529 -1.3832 5.4175 -4.9980

JOB |

Energies

Energy Value Units
SCF Done: -1699.27630578 Eh
Zero-point correction 0.222080 Eh
Thermal correction to Energy 0.238287 Eh
Thermal correction to Enthalpy 0.239231 Eh
Thermal correction to Gibbs Free Energy 0.175875 Eh
Sum of electronic and zero-point Energies -1699.054226 Eh
Sum of electronic and thermal Energies -1699.038019 Eh
Sum of electronic and thermal Enthalpies -1699.037075 Eh
Sum of electronic and thermal Free Energies -1699.100430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1868 -4.6671 0.3550 5.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9217 -119.9173 -117.0529 -1.3832 5.4175 -4.9980

JOB |

Energies

Energy Value Units
SCF Done: -1699.27630578 Eh

Energy Value Units
HF -1699.2763058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1868 -4.6671 0.3550 5.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9217 -119.9173 -117.0529 -1.3832 5.4175 -4.9980

JOB |

Energies

Energy Value Units
SCF Done: -1699.27630578 Eh

Energy Value Units
HF -1699.2763058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1868 -4.6671 0.3550 5.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9217 -119.9173 -117.0529 -1.3832 5.4175 -4.9980

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1699.34012012 Eh

Energy Value Units
HF -1699.3401201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1086 -4.5909 0.2927 5.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6093 -119.7263 -116.7484 -1.3455 5.1662 -4.7184

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