GENERAL INFO

Title: triticonazole_E_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466174
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: -1360.28610687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2569 8.7874 -2.4252 14.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8830 -77.0609 -127.6778 -28.6349 8.4326 -10.1901

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Energies

Energy Value Units
SCF Done: -1360.28610687 Eh
Zero-point correction 0.359516 Eh
Thermal correction to Energy 0.379202 Eh
Thermal correction to Enthalpy 0.380146 Eh
Thermal correction to Gibbs Free Energy 0.310846 Eh
Sum of electronic and zero-point Energies -1359.926591 Eh
Sum of electronic and thermal Energies -1359.906905 Eh
Sum of electronic and thermal Enthalpies -1359.905961 Eh
Sum of electronic and thermal Free Energies -1359.975261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2569 8.7874 -2.4252 14.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8830 -77.0609 -127.6778 -28.6349 8.4326 -10.1901

JOB |

Energies

Energy Value Units
SCF Done: -1360.28610687 Eh

Energy Value Units
HF -1360.2861069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2569 8.7874 -2.4252 14.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8830 -77.0609 -127.6778 -28.6349 8.4326 -10.1901

JOB |

Energies

Energy Value Units
SCF Done: -1360.28610687 Eh

Energy Value Units
HF -1360.2861069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2569 8.7874 -2.4252 14.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8830 -77.0609 -127.6778 -28.6349 8.4326 -10.1901

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1360.35073755 Eh

Energy Value Units
HF -1360.3507376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2116 8.8209 -2.4183 14.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7559 -77.0996 -127.3335 -28.7579 8.2138 -9.9464

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