GENERAL INFO

Title: triticonazole_Z_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465150
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: -1360.28441963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5979 4.2511 -5.3510 11.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4463 -117.5836 -120.8497 0.6759 -5.2156 -7.0391

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Energies

Energy Value Units
SCF Done: -1360.28441963 Eh
Zero-point correction 0.359077 Eh
Thermal correction to Energy 0.378958 Eh
Thermal correction to Enthalpy 0.379902 Eh
Thermal correction to Gibbs Free Energy 0.310840 Eh
Sum of electronic and zero-point Energies -1359.925342 Eh
Sum of electronic and thermal Energies -1359.905462 Eh
Sum of electronic and thermal Enthalpies -1359.904517 Eh
Sum of electronic and thermal Free Energies -1359.973580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5979 4.2511 -5.3510 11.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4463 -117.5836 -120.8497 0.6759 -5.2156 -7.0391

JOB |

Energies

Energy Value Units
SCF Done: -1360.28441963 Eh

Energy Value Units
HF -1360.2844196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5979 4.2511 -5.3510 11.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4463 -117.5836 -120.8497 0.6759 -5.2156 -7.0391

JOB |

Energies

Energy Value Units
SCF Done: -1360.28441963 Eh

Energy Value Units
HF -1360.2844196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5979 4.2511 -5.3510 11.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4463 -117.5836 -120.8497 0.6759 -5.2156 -7.0391

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1360.34984026 Eh

Energy Value Units
HF -1360.3498403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6293 4.3525 -5.2566 11.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2400 -116.9932 -120.5523 0.9399 -5.1274 -7.0515

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