GENERAL INFO

Title: penconazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432026
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: -1589.34324490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4369 -4.9316 -2.1019 6.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1058 -139.1777 -122.0452 -5.7880 -1.3417 0.9779

JOB |

Energies

Energy Value Units
SCF Done: -1589.34324490 Eh
Zero-point correction 0.262729 Eh
Thermal correction to Energy 0.279917 Eh
Thermal correction to Enthalpy 0.280862 Eh
Thermal correction to Gibbs Free Energy 0.214968 Eh
Sum of electronic and zero-point Energies -1589.080516 Eh
Sum of electronic and thermal Energies -1589.063327 Eh
Sum of electronic and thermal Enthalpies -1589.062383 Eh
Sum of electronic and thermal Free Energies -1589.128276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4369 -4.9316 -2.1019 6.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1058 -139.1776 -122.0452 -5.7880 -1.3417 0.9779

JOB |

Energies

Energy Value Units
SCF Done: -1589.34324490 Eh

Energy Value Units
HF -1589.3432449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4369 -4.9316 -2.1019 6.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1058 -139.1777 -122.0452 -5.7880 -1.3417 0.9779

JOB |

Energies

Energy Value Units
SCF Done: -1589.34324490 Eh

Energy Value Units
HF -1589.3432449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4369 -4.9316 -2.1019 6.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1058 -139.1777 -122.0452 -5.7880 -1.3417 0.9779

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1589.39797459 Eh

Energy Value Units
HF -1589.3979746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4137 -4.8854 -2.0666 6.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0987 -138.6535 -121.7713 -5.6143 -1.3236 0.8937

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