GENERAL INFO

Title: penconazole_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432025
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H15Cl2N3
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1589.34305420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7709 -5.7408 -3.1113 7.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3912 -135.2656 -116.9982 -3.6664 -3.0971 7.2791

JOB |

Energies

Energy Value Units
SCF Done: -1589.34305420 Eh
Zero-point correction 0.262867 Eh
Thermal correction to Energy 0.279999 Eh
Thermal correction to Enthalpy 0.280943 Eh
Thermal correction to Gibbs Free Energy 0.215625 Eh
Sum of electronic and zero-point Energies -1589.080187 Eh
Sum of electronic and thermal Energies -1589.063055 Eh
Sum of electronic and thermal Enthalpies -1589.062111 Eh
Sum of electronic and thermal Free Energies -1589.127429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7709 -5.7408 -3.1113 7.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3911 -135.2656 -116.9982 -3.6664 -3.0971 7.2791

JOB |

Energies

Energy Value Units
SCF Done: -1589.34305420 Eh

Energy Value Units
HF -1589.3430542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7709 -5.7408 -3.1113 7.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3912 -135.2656 -116.9982 -3.6664 -3.0971 7.2791

JOB |

Energies

Energy Value Units
SCF Done: -1589.34305420 Eh

Energy Value Units
HF -1589.3430542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7709 -5.7408 -3.1113 7.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3912 -135.2656 -116.9982 -3.6664 -3.0971 7.2791

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1589.39802810 Eh

Energy Value Units
HF -1589.3980281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7741 -5.6792 -3.0620 7.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2553 -134.8730 -116.7371 -3.5884 -3.0650 7.0158

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