GENERAL INFO

Title: penconazole_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432029
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

JOB |

Energies

Energy Value Units
SCF Done: -1589.35058917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9640 1.6184 -3.4509 4.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6046 -125.2703 -115.2814 -2.6179 -1.1705 0.0724

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Energies

Energy Value Units
SCF Done: -1589.35058917 Eh
Zero-point correction 0.262947 Eh
Thermal correction to Energy 0.280140 Eh
Thermal correction to Enthalpy 0.281084 Eh
Thermal correction to Gibbs Free Energy 0.214812 Eh
Sum of electronic and zero-point Energies -1589.087642 Eh
Sum of electronic and thermal Energies -1589.070449 Eh
Sum of electronic and thermal Enthalpies -1589.069505 Eh
Sum of electronic and thermal Free Energies -1589.135777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9640 1.6184 -3.4509 4.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6046 -125.2703 -115.2814 -2.6179 -1.1705 0.0724

JOB |

Energies

Energy Value Units
SCF Done: -1589.35058917 Eh

Energy Value Units
HF -1589.3505892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9640 1.6184 -3.4509 4.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6046 -125.2703 -115.2814 -2.6179 -1.1705 0.0724

JOB |

Energies

Energy Value Units
SCF Done: -1589.35058917 Eh

Energy Value Units
HF -1589.3505892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9640 1.6184 -3.4509 4.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6046 -125.2703 -115.2814 -2.6179 -1.1705 0.0724

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1589.40570659 Eh

Energy Value Units
HF -1589.4057066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9123 1.5823 -3.3943 4.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0552 -124.8839 -115.1295 -2.5359 -1.0683 0.1233

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