GENERAL INFO

Title: triticonazole_Z_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431710
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20ClN3O
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: -1359.84534504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3662 -5.3957 0.3361 7.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8011 -149.0632 -136.1337 -6.9625 -1.5230 3.7111

JOB |

Energies

Energy Value Units
SCF Done: -1359.84534503 Eh
Zero-point correction 0.345182 Eh
Thermal correction to Energy 0.365095 Eh
Thermal correction to Enthalpy 0.366039 Eh
Thermal correction to Gibbs Free Energy 0.295668 Eh
Sum of electronic and zero-point Energies -1359.500163 Eh
Sum of electronic and thermal Energies -1359.480250 Eh
Sum of electronic and thermal Enthalpies -1359.479306 Eh
Sum of electronic and thermal Free Energies -1359.549677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3662 -5.3957 0.3361 7.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8011 -149.0632 -136.1337 -6.9625 -1.5230 3.7111

JOB |

Energies

Energy Value Units
SCF Done: -1359.84534504 Eh

Energy Value Units
HF -1359.845345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3662 -5.3957 0.3361 7.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8011 -149.0632 -136.1337 -6.9625 -1.5230 3.7111

JOB |

Energies

Energy Value Units
SCF Done: -1359.84534504 Eh

Energy Value Units
HF -1359.845345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3662 -5.3957 0.3361 7.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8011 -149.0632 -136.1337 -6.9625 -1.5230 3.7111

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1359.90864876 Eh

Energy Value Units
HF -1359.9086488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4006 -5.3058 0.3694 7.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8885 -148.6877 -135.8348 -6.7588 -1.4602 3.6185

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