GENERAL INFO

Title: propiconazole_RS_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431972
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17Cl2N3O2
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: -1817.27336311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4219 -2.9476 1.8538 4.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7012 -141.3120 -143.3083 10.2946 -4.3393 -4.0199

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Energies

Energy Value Units
SCF Done: -1817.27336311 Eh
Zero-point correction 0.306691 Eh
Thermal correction to Energy 0.326844 Eh
Thermal correction to Enthalpy 0.327788 Eh
Thermal correction to Gibbs Free Energy 0.255995 Eh
Sum of electronic and zero-point Energies -1816.966673 Eh
Sum of electronic and thermal Energies -1816.946519 Eh
Sum of electronic and thermal Enthalpies -1816.945575 Eh
Sum of electronic and thermal Free Energies -1817.017368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4219 -2.9476 1.8538 4.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7012 -141.3120 -143.3083 10.2946 -4.3393 -4.0199

JOB |

Energies

Energy Value Units
SCF Done: -1817.27336311 Eh

Energy Value Units
HF -1817.2733631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4219 -2.9476 1.8538 4.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7012 -141.3120 -143.3083 10.2946 -4.3393 -4.0199

JOB |

Energies

Energy Value Units
SCF Done: -1817.27336311 Eh

Energy Value Units
HF -1817.2733631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4219 -2.9476 1.8538 4.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7012 -141.3120 -143.3083 10.2946 -4.3393 -4.0199

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1817.34413125 Eh

Energy Value Units
HF -1817.3441312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3667 -2.8679 1.7956 4.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5617 -141.0215 -142.8832 10.0882 -4.2271 -3.8596

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