GENERAL INFO

Title: propiconazole_RR_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431982
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1817.26504233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1577 -2.6193 -3.6212 6.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2690 -141.2156 -141.6924 -7.5826 -7.1345 3.8749

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Energies

Energy Value Units
SCF Done: -1817.26504233 Eh
Zero-point correction 0.306896 Eh
Thermal correction to Energy 0.327040 Eh
Thermal correction to Enthalpy 0.327984 Eh
Thermal correction to Gibbs Free Energy 0.255920 Eh
Sum of electronic and zero-point Energies -1816.958146 Eh
Sum of electronic and thermal Energies -1816.938002 Eh
Sum of electronic and thermal Enthalpies -1816.937058 Eh
Sum of electronic and thermal Free Energies -1817.009123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1577 -2.6193 -3.6212 6.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2690 -141.2156 -141.6924 -7.5826 -7.1345 3.8749

JOB |

Energies

Energy Value Units
SCF Done: -1817.26504233 Eh

Energy Value Units
HF -1817.2650423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1577 -2.6193 -3.6212 6.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2690 -141.2156 -141.6924 -7.5826 -7.1345 3.8749

JOB |

Energies

Energy Value Units
SCF Done: -1817.26504233 Eh

Energy Value Units
HF -1817.2650423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1577 -2.6193 -3.6212 6.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2690 -141.2156 -141.6924 -7.5826 -7.1345 3.8749

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1817.33556313 Eh

Energy Value Units
HF -1817.3355631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0721 -2.6847 -3.5289 6.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7971 -140.9905 -141.4652 -7.3824 -6.9104 3.7239

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