GENERAL INFO

Title: triticonazole_E_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465143
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

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Energies

Energy Value Units
SCF Done: -1360.27535001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4725 3.4728 0.5409 7.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0499 -122.7684 -122.0626 -0.5769 -5.1959 -3.0587

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Energies

Energy Value Units
SCF Done: -1360.27535001 Eh
Zero-point correction 0.359736 Eh
Thermal correction to Energy 0.379081 Eh
Thermal correction to Enthalpy 0.380025 Eh
Thermal correction to Gibbs Free Energy 0.312643 Eh
Sum of electronic and zero-point Energies -1359.915614 Eh
Sum of electronic and thermal Energies -1359.896269 Eh
Sum of electronic and thermal Enthalpies -1359.895325 Eh
Sum of electronic and thermal Free Energies -1359.962707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4725 3.4728 0.5409 7.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0499 -122.7684 -122.0626 -0.5769 -5.1959 -3.0587

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Energies

Energy Value Units
SCF Done: -1360.27535001 Eh

Energy Value Units
HF -1360.27535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4725 3.4728 0.5409 7.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0499 -122.7684 -122.0626 -0.5769 -5.1959 -3.0587

JOB |

Energies

Energy Value Units
SCF Done: -1360.27535001 Eh

Energy Value Units
HF -1360.27535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4725 3.4728 0.5409 7.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0499 -122.7684 -122.0626 -0.5769 -5.1959 -3.0587

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1360.34000635 Eh

Energy Value Units
HF -1360.3400064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3440 3.5123 0.5575 7.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8323 -122.2717 -121.8338 -0.5508 -4.9753 -3.0276

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