GENERAL INFO

Title: triticonazole_E_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465146
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H21ClN3O
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: 1 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: -1360.28422214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3117 8.7560 1.4305 12.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1336 -74.9959 -127.2587 23.5376 2.4435 4.7347

JOB |

Energies

Energy Value Units
SCF Done: -1360.28422214 Eh
Zero-point correction 0.358003 Eh
Thermal correction to Energy 0.378177 Eh
Thermal correction to Enthalpy 0.379121 Eh
Thermal correction to Gibbs Free Energy 0.307889 Eh
Sum of electronic and zero-point Energies -1359.926219 Eh
Sum of electronic and thermal Energies -1359.906045 Eh
Sum of electronic and thermal Enthalpies -1359.905101 Eh
Sum of electronic and thermal Free Energies -1359.976333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3117 8.7560 1.4305 12.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1336 -74.9959 -127.2587 23.5376 2.4435 4.7347

JOB |

Energies

Energy Value Units
SCF Done: -1360.28422214 Eh

Energy Value Units
HF -1360.2842221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3117 8.7560 1.4305 12.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1336 -74.9959 -127.2587 23.5376 2.4435 4.7347

JOB |

Energies

Energy Value Units
SCF Done: -1360.28422214 Eh

Energy Value Units
HF -1360.2842221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3117 8.7560 1.4305 12.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1336 -74.9958 -127.2587 23.5376 2.4435 4.7348

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1360.34917533 Eh

Energy Value Units
HF -1360.3491753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2995 8.7970 1.4050 12.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7033 -75.0784 -127.0461 23.7396 2.4728 4.7420

Report data Creative Commons License
This HTML file Creative Commons License