GENERAL INFO

Title: penconazole_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432023
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: -1589.34457149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0707 5.7765 -3.9091 7.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2045 -135.7488 -114.5968 -5.1290 2.0643 -5.9020

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Energies

Energy Value Units
SCF Done: -1589.34457149 Eh
Zero-point correction 0.262529 Eh
Thermal correction to Energy 0.279731 Eh
Thermal correction to Enthalpy 0.280675 Eh
Thermal correction to Gibbs Free Energy 0.214642 Eh
Sum of electronic and zero-point Energies -1589.082042 Eh
Sum of electronic and thermal Energies -1589.064841 Eh
Sum of electronic and thermal Enthalpies -1589.063897 Eh
Sum of electronic and thermal Free Energies -1589.129929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0707 5.7765 -3.9091 7.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2045 -135.7488 -114.5968 -5.1290 2.0643 -5.9020

JOB |

Energies

Energy Value Units
SCF Done: -1589.34457149 Eh

Energy Value Units
HF -1589.3445715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0707 5.7765 -3.9091 7.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2045 -135.7488 -114.5968 -5.1290 2.0643 -5.9020

JOB |

Energies

Energy Value Units
SCF Done: -1589.34457149 Eh

Energy Value Units
HF -1589.3445715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0707 5.7765 -3.9091 7.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2045 -135.7488 -114.5968 -5.1290 2.0643 -5.9020

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1589.39946501 Eh

Energy Value Units
HF -1589.399465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0884 5.7196 -3.8542 6.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9812 -135.3457 -114.4267 -5.0094 2.0629 -5.6676

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