GENERAL INFO

Title: diniconazole_E_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432484
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1742.01352903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8552 2.6597 -4.0688 4.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4188 -139.7545 -147.8725 -6.0894 -3.0556 -6.1287

JOB |

Energies

Energy Value Units
SCF Done: -1742.01352903 Eh
Zero-point correction 0.299671 Eh
Thermal correction to Energy 0.319735 Eh
Thermal correction to Enthalpy 0.320680 Eh
Thermal correction to Gibbs Free Energy 0.249997 Eh
Sum of electronic and zero-point Energies -1741.713858 Eh
Sum of electronic and thermal Energies -1741.693794 Eh
Sum of electronic and thermal Enthalpies -1741.692849 Eh
Sum of electronic and thermal Free Energies -1741.763532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8552 2.6597 -4.0688 4.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4188 -139.7545 -147.8725 -6.0894 -3.0556 -6.1287

JOB |

Energies

Energy Value Units
SCF Done: -1742.01352903 Eh

Energy Value Units
HF -1742.013529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8552 2.6597 -4.0688 4.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4188 -139.7545 -147.8725 -6.0894 -3.0556 -6.1287

JOB |

Energies

Energy Value Units
SCF Done: -1742.01352903 Eh

Energy Value Units
HF -1742.013529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8552 2.6597 -4.0688 4.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4188 -139.7545 -147.8725 -6.0894 -3.0556 -6.1287

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1742.07820965 Eh

Energy Value Units
HF -1742.0782097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8434 2.6250 -3.9606 4.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3451 -139.6033 -147.0796 -6.0232 -3.1112 -5.8751

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