GENERAL INFO

Title: triticonazole_E_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465147
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: -1360.28610675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2546 8.7863 -2.4268 14.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8963 -77.0677 -127.6694 -28.6196 8.4310 -10.1937

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Energies

Energy Value Units
SCF Done: -1360.28610675 Eh
Zero-point correction 0.359515 Eh
Thermal correction to Energy 0.379202 Eh
Thermal correction to Enthalpy 0.380146 Eh
Thermal correction to Gibbs Free Energy 0.310828 Eh
Sum of electronic and zero-point Energies -1359.926592 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 -1359.975279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2546 8.7863 -2.4268 14.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8963 -77.0677 -127.6694 -28.6196 8.4310 -10.1937

JOB |

Energies

Energy Value Units
SCF Done: -1360.28610675 Eh

Energy Value Units
HF -1360.2861067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2546 8.7863 -2.4268 14.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8963 -77.0677 -127.6694 -28.6196 8.4310 -10.1937

JOB |

Energies

Energy Value Units
SCF Done: -1360.28610675 Eh

Energy Value Units
HF -1360.2861067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2546 8.7863 -2.4268 14.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8963 -77.0677 -127.6694 -28.6196 8.4310 -10.1937

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1360.35073738 Eh

Energy Value Units
HF -1360.3507374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2092 8.8199 -2.4199 14.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7690 -77.1062 -127.3254 -28.7428 8.2123 -9.9500

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