GENERAL INFO

Title: pyraclonil_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365275
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H15ClN6
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

JOB |

Energies

Energy Value Units
SCF Done: -1369.53155937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2845 4.1748 -0.5980 12.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5227 -134.7491 -135.3834 -0.7078 -1.4899 -1.7852

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Energies

Energy Value Units
SCF Done: -1369.53155937 Eh
Zero-point correction 0.286921 Eh
Thermal correction to Energy 0.307059 Eh
Thermal correction to Enthalpy 0.308003 Eh
Thermal correction to Gibbs Free Energy 0.236656 Eh
Sum of electronic and zero-point Energies -1369.244639 Eh
Sum of electronic and thermal Energies -1369.224500 Eh
Sum of electronic and thermal Enthalpies -1369.223556 Eh
Sum of electronic and thermal Free Energies -1369.294903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2845 4.1748 -0.5980 12.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5227 -134.7491 -135.3834 -0.7078 -1.4899 -1.7852

JOB |

Energies

Energy Value Units
SCF Done: -1369.53155937 Eh

Energy Value Units
HF -1369.5315594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2845 4.1748 -0.5980 12.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5227 -134.7491 -135.3834 -0.7078 -1.4899 -1.7852

JOB |

Energies

Energy Value Units
SCF Done: -1369.53155937 Eh

Energy Value Units
HF -1369.5315594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2845 4.1748 -0.5980 12.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5227 -134.7491 -135.3834 -0.7078 -1.4899 -1.7852

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1369.59919987 Eh

Energy Value Units
HF -1369.5991999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2902 4.0872 -0.6326 12.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8457 -134.3437 -135.1783 -0.7187 -1.3773 -1.7854

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