GENERAL INFO

Title: triticonazole_Z_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431717
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: -1359.85235009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2802 -2.5018 3.4780 6.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7458 -144.3012 -136.1157 2.7014 -13.4150 -11.7734

JOB |

Energies

Energy Value Units
SCF Done: -1359.85235009 Eh
Zero-point correction 0.345627 Eh
Thermal correction to Energy 0.365428 Eh
Thermal correction to Enthalpy 0.366373 Eh
Thermal correction to Gibbs Free Energy 0.295902 Eh
Sum of electronic and zero-point Energies -1359.506723 Eh
Sum of electronic and thermal Energies -1359.486922 Eh
Sum of electronic and thermal Enthalpies -1359.485977 Eh
Sum of electronic and thermal Free Energies -1359.556448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2802 -2.5018 3.4780 6.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7458 -144.3012 -136.1157 2.7014 -13.4150 -11.7734

JOB |

Energies

Energy Value Units
SCF Done: -1359.85235009 Eh

Energy Value Units
HF -1359.8523501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2802 -2.5018 3.4780 6.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7458 -144.3011 -136.1157 2.7014 -13.4150 -11.7734

JOB |

Energies

Energy Value Units
SCF Done: -1359.85235009 Eh

Energy Value Units
HF -1359.8523501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2802 -2.5018 3.4780 6.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7458 -144.3011 -136.1157 2.7014 -13.4150 -11.7734

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1359.91614735 Eh

Energy Value Units
HF -1359.9161474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3188 -2.4830 3.3804 6.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7067 -143.9424 -135.7529 2.6932 -13.1301 -11.4004

Report data Creative Commons License
This HTML file Creative Commons License