GENERAL INFO

Title: triticonazole_Z_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431718
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1359.85235155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1667 -2.5298 -3.4762 5.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5704 -147.7259 -133.2696 -2.7295 -13.2689 11.3000

JOB |

Energies

Energy Value Units
SCF Done: -1359.85235155 Eh
Zero-point correction 0.345441 Eh
Thermal correction to Energy 0.365260 Eh
Thermal correction to Enthalpy 0.366204 Eh
Thermal correction to Gibbs Free Energy 0.295730 Eh
Sum of electronic and zero-point Energies -1359.506911 Eh
Sum of electronic and thermal Energies -1359.487092 Eh
Sum of electronic and thermal Enthalpies -1359.486147 Eh
Sum of electronic and thermal Free Energies -1359.556622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1667 -2.5298 -3.4762 5.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5704 -147.7259 -133.2696 -2.7295 -13.2689 11.3000

JOB |

Energies

Energy Value Units
SCF Done: -1359.85235155 Eh

Energy Value Units
HF -1359.8523515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1667 -2.5298 -3.4762 5.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5704 -147.7259 -133.2696 -2.7295 -13.2689 11.3000

JOB |

Energies

Energy Value Units
SCF Done: -1359.85235155 Eh

Energy Value Units
HF -1359.8523515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1667 -2.5298 -3.4762 5.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5704 -147.7259 -133.2696 -2.7295 -13.2689 11.3000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1359.91614713 Eh

Energy Value Units
HF -1359.9161471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2038 -2.5120 -3.3810 5.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5293 -147.2503 -133.0095 -2.7078 -12.9819 10.9478

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