GENERAL INFO

Title: triticonazole_E_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431725
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: -1359.83723212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3917 -3.2457 0.7791 9.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0191 -142.2281 -133.0518 0.8025 7.2947 3.3152

JOB |

Energies

Energy Value Units
SCF Done: -1359.83723212 Eh
Zero-point correction 0.345259 Eh
Thermal correction to Energy 0.365050 Eh
Thermal correction to Enthalpy 0.365994 Eh
Thermal correction to Gibbs Free Energy 0.297201 Eh
Sum of electronic and zero-point Energies -1359.491973 Eh
Sum of electronic and thermal Energies -1359.472182 Eh
Sum of electronic and thermal Enthalpies -1359.471238 Eh
Sum of electronic and thermal Free Energies -1359.540031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3917 -3.2457 0.7791 9.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0191 -142.2281 -133.0518 0.8025 7.2947 3.3152

JOB |

Energies

Energy Value Units
SCF Done: -1359.83723212 Eh

Energy Value Units
HF -1359.8372321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3917 -3.2457 0.7791 9.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0191 -142.2281 -133.0518 0.8025 7.2947 3.3152

JOB |

Energies

Energy Value Units
SCF Done: -1359.83723212 Eh

Energy Value Units
HF -1359.8372321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3917 -3.2457 0.7791 9.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0191 -142.2281 -133.0518 0.8025 7.2947 3.3152

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1359.90043554 Eh

Energy Value Units
HF -1359.9004355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3168 -3.1996 0.7282 8.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1487 -141.9164 -132.8821 0.7067 7.2856 3.2145

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