GENERAL INFO

Title: triticonazole_E_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466175
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: -1360.28745744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0062 4.7403 -8.1302 9.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7636 -119.6413 -117.8185 -13.8350 7.9620 -9.1446

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Energies

Energy Value Units
SCF Done: -1360.28745744 Eh
Zero-point correction 0.359376 Eh
Thermal correction to Energy 0.379066 Eh
Thermal correction to Enthalpy 0.380010 Eh
Thermal correction to Gibbs Free Energy 0.311558 Eh
Sum of electronic and zero-point Energies -1359.928081 Eh
Sum of electronic and thermal Energies -1359.908391 Eh
Sum of electronic and thermal Enthalpies -1359.907447 Eh
Sum of electronic and thermal Free Energies -1359.975899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0062 4.7403 -8.1303 9.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7636 -119.6413 -117.8185 -13.8350 7.9620 -9.1446

JOB |

Energies

Energy Value Units
SCF Done: -1360.28745744 Eh

Energy Value Units
HF -1360.2874574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0062 4.7403 -8.1302 9.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7636 -119.6413 -117.8185 -13.8350 7.9620 -9.1446

JOB |

Energies

Energy Value Units
SCF Done: -1360.28745744 Eh

Energy Value Units
HF -1360.2874574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0062 4.7403 -8.1302 9.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7636 -119.6413 -117.8185 -13.8350 7.9620 -9.1446

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1360.35257697 Eh

Energy Value Units
HF -1360.352577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9776 4.8034 -7.9884 9.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8534 -119.1422 -117.6271 -13.5789 7.8827 -9.1690

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