GENERAL INFO

Title: penconazole_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432027
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: -1589.35207255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0158 4.6963 -4.6497 6.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6296 -134.3510 -112.0669 -5.6725 2.4010 -3.6304

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Energies

Energy Value Units
SCF Done: -1589.35207255 Eh
Zero-point correction 0.263290 Eh
Thermal correction to Energy 0.280235 Eh
Thermal correction to Enthalpy 0.281179 Eh
Thermal correction to Gibbs Free Energy 0.216246 Eh
Sum of electronic and zero-point Energies -1589.088783 Eh
Sum of electronic and thermal Energies -1589.071838 Eh
Sum of electronic and thermal Enthalpies -1589.070894 Eh
Sum of electronic and thermal Free Energies -1589.135826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0158 4.6963 -4.6497 6.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6296 -134.3510 -112.0669 -5.6725 2.4010 -3.6304

JOB |

Energies

Energy Value Units
SCF Done: -1589.35207255 Eh

Energy Value Units
HF -1589.3520726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0158 4.6963 -4.6497 6.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6296 -134.3510 -112.0669 -5.6725 2.4010 -3.6304

JOB |

Energies

Energy Value Units
SCF Done: -1589.35207255 Eh

Energy Value Units
HF -1589.3520726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0158 4.6963 -4.6497 6.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6296 -134.3510 -112.0669 -5.6725 2.4010 -3.6304

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1589.40697107 Eh

Energy Value Units
HF -1589.4069711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0131 4.6617 -4.5904 6.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3413 -133.7530 -112.0255 -5.5260 2.4143 -3.5217

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