GENERAL INFO

Title: pyraclonil_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365277
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: -1369.53150932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2929 4.1955 0.3622 12.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3551 -133.9041 -136.3494 -0.2891 0.9957 -1.6929

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Energies

Energy Value Units
SCF Done: -1369.53150932 Eh
Zero-point correction 0.286602 Eh
Thermal correction to Energy 0.306868 Eh
Thermal correction to Enthalpy 0.307812 Eh
Thermal correction to Gibbs Free Energy 0.235540 Eh
Sum of electronic and zero-point Energies -1369.244907 Eh
Sum of electronic and thermal Energies -1369.224641 Eh
Sum of electronic and thermal Enthalpies -1369.223697 Eh
Sum of electronic and thermal Free Energies -1369.295969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2929 4.1955 0.3622 12.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3551 -133.9041 -136.3494 -0.2891 0.9957 -1.6929

JOB |

Energies

Energy Value Units
SCF Done: -1369.53150932 Eh

Energy Value Units
HF -1369.5315093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2929 4.1955 0.3622 12.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3551 -133.9041 -136.3494 -0.2891 0.9957 -1.6929

JOB |

Energies

Energy Value Units
SCF Done: -1369.53150932 Eh

Energy Value Units
HF -1369.5315093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2929 4.1955 0.3622 12.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3551 -133.9041 -136.3494 -0.2891 0.9957 -1.6929

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1369.59913759 Eh

Energy Value Units
HF -1369.5991376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3018 4.1190 0.3034 12.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6841 -133.5338 -136.1401 -0.2501 0.8869 -1.6169

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