GENERAL INFO

Title: penconazole_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432028
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1589.35229205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1473 4.9688 -4.0386 6.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8912 -137.0858 -113.4583 -5.4211 3.4370 -4.3017

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Energies

Energy Value Units
SCF Done: -1589.35229205 Eh
Zero-point correction 0.262713 Eh
Thermal correction to Energy 0.279889 Eh
Thermal correction to Enthalpy 0.280833 Eh
Thermal correction to Gibbs Free Energy 0.214779 Eh
Sum of electronic and zero-point Energies -1589.089579 Eh
Sum of electronic and thermal Energies -1589.072403 Eh
Sum of electronic and thermal Enthalpies -1589.071459 Eh
Sum of electronic and thermal Free Energies -1589.137513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1473 4.9688 -4.0386 6.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8912 -137.0858 -113.4583 -5.4211 3.4370 -4.3017

JOB |

Energies

Energy Value Units
SCF Done: -1589.35229205 Eh

Energy Value Units
HF -1589.352292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1473 4.9688 -4.0386 6.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8912 -137.0858 -113.4583 -5.4211 3.4370 -4.3017

JOB |

Energies

Energy Value Units
SCF Done: -1589.35229205 Eh

Energy Value Units
HF -1589.352292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1473 4.9688 -4.0386 6.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8912 -137.0858 -113.4583 -5.4211 3.4370 -4.3017

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1589.40728023 Eh

Energy Value Units
HF -1589.4072802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1578 4.9111 -3.9750 6.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6420 -136.5282 -113.3590 -5.2792 3.4203 -4.1330

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