GENERAL INFO

Title: penconazole_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432031
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: -1589.35049073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0040 -4.6719 -3.5096 6.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3526 -138.0216 -114.9972 -2.6875 -4.5409 5.1996

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Energies

Energy Value Units
SCF Done: -1589.35049073 Eh
Zero-point correction 0.262952 Eh
Thermal correction to Energy 0.280160 Eh
Thermal correction to Enthalpy 0.281104 Eh
Thermal correction to Gibbs Free Energy 0.214592 Eh
Sum of electronic and zero-point Energies -1589.087538 Eh
Sum of electronic and thermal Energies -1589.070330 Eh
Sum of electronic and thermal Enthalpies -1589.069386 Eh
Sum of electronic and thermal Free Energies -1589.135899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0040 -4.6719 -3.5096 6.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3526 -138.0216 -114.9972 -2.6875 -4.5409 5.1997

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Energies

Energy Value Units
SCF Done: -1589.35049073 Eh

Energy Value Units
HF -1589.3504907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0040 -4.6719 -3.5096 6.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3526 -138.0216 -114.9972 -2.6875 -4.5409 5.1996

JOB |

Energies

Energy Value Units
SCF Done: -1589.35049073 Eh

Energy Value Units
HF -1589.3504907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0040 -4.6719 -3.5096 6.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3526 -138.0216 -114.9972 -2.6875 -4.5409 5.1996

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1589.40556874 Eh

Energy Value Units
HF -1589.4055687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9971 -4.6118 -3.4556 6.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1791 -137.4292 -114.8488 -2.6313 -4.4961 4.9960

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