GENERAL INFO

Title: penconazole_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432024
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: -1589.34228207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0125 1.8737 -3.8380 4.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1529 -126.1344 -114.8729 -2.6730 -0.5892 -0.1952

JOB |

Energies

Energy Value Units
SCF Done: -1589.34228207 Eh
Zero-point correction 0.262948 Eh
Thermal correction to Energy 0.280145 Eh
Thermal correction to Enthalpy 0.281089 Eh
Thermal correction to Gibbs Free Energy 0.214871 Eh
Sum of electronic and zero-point Energies -1589.079334 Eh
Sum of electronic and thermal Energies -1589.062137 Eh
Sum of electronic and thermal Enthalpies -1589.061193 Eh
Sum of electronic and thermal Free Energies -1589.127411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0125 1.8737 -3.8380 4.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1529 -126.1344 -114.8729 -2.6730 -0.5892 -0.1951

JOB |

Energies

Energy Value Units
SCF Done: -1589.34228207 Eh

Energy Value Units
HF -1589.3422821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0125 1.8737 -3.8380 4.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1529 -126.1344 -114.8729 -2.6730 -0.5892 -0.1952

JOB |

Energies

Energy Value Units
SCF Done: -1589.34228207 Eh

Energy Value Units
HF -1589.3422821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0125 1.8737 -3.8380 4.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1529 -126.1344 -114.8729 -2.6730 -0.5892 -0.1952

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1589.39725698 Eh

Energy Value Units
HF -1589.397257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9637 1.8334 -3.7914 4.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6815 -125.7459 -114.7313 -2.5963 -0.4872 -0.1441

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