GENERAL INFO

Title: triticonazole_Z_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431716
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20ClN3O
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: 0 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: -1359.85235915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2771 -2.5052 -3.4857 6.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8209 -143.6594 -136.6049 -2.6537 -13.3798 11.6605

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Energies

Energy Value Units
SCF Done: -1359.85235915 Eh
Zero-point correction 0.345615 Eh
Thermal correction to Energy 0.364479 Eh
Thermal correction to Enthalpy 0.365423 Eh
Thermal correction to Gibbs Free Energy 0.298571 Eh
Sum of electronic and zero-point Energies -1359.506744 Eh
Sum of electronic and thermal Energies -1359.487880 Eh
Sum of electronic and thermal Enthalpies -1359.486936 Eh
Sum of electronic and thermal Free Energies -1359.553788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2771 -2.5052 -3.4857 6.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8209 -143.6594 -136.6049 -2.6537 -13.3798 11.6605

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Energies

Energy Value Units
SCF Done: -1359.85235915 Eh

Energy Value Units
HF -1359.8523591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2771 -2.5052 -3.4857 6.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8209 -143.6594 -136.6049 -2.6537 -13.3798 11.6605

JOB |

Energies

Energy Value Units
SCF Done: -1359.85235915 Eh

Energy Value Units
HF -1359.8523591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2771 -2.5052 -3.4857 6.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8209 -143.6594 -136.6049 -2.6537 -13.3798 11.6605

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1359.91616046 Eh

Energy Value Units
HF -1359.9161605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3159 -2.4858 -3.3881 6.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7831 -143.3241 -136.2227 -2.6480 -13.0951 11.2901

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