GENERAL INFO

Title: oxpoconazole_CONF84_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432053
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H24ClN3O2
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: -1513.77547987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2945 -4.9114 4.1890 7.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9540 -165.6267 -166.6755 24.3264 -1.2673 0.6463

JOB |

Energies

Energy Value Units
SCF Done: -1513.77547987 Eh
Zero-point correction 0.406296 Eh
Thermal correction to Energy 0.429831 Eh
Thermal correction to Enthalpy 0.430775 Eh
Thermal correction to Gibbs Free Energy 0.351397 Eh
Sum of electronic and zero-point Energies -1513.369184 Eh
Sum of electronic and thermal Energies -1513.345649 Eh
Sum of electronic and thermal Enthalpies -1513.344705 Eh
Sum of electronic and thermal Free Energies -1513.424083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2945 -4.9114 4.1890 7.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9540 -165.6267 -166.6755 24.3263 -1.2673 0.6463

JOB |

Energies

Energy Value Units
SCF Done: -1513.77547987 Eh

Energy Value Units
HF -1513.7754799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2945 -4.9114 4.1890 7.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9540 -165.6267 -166.6755 24.3263 -1.2673 0.6463

JOB |

Energies

Energy Value Units
SCF Done: -1513.77547987 Eh

Energy Value Units
HF -1513.7754799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2945 -4.9114 4.1890 7.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9540 -165.6267 -166.6755 24.3263 -1.2673 0.6463

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1513.84995050 Eh

Energy Value Units
HF -1513.8499505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2898 -4.8667 4.2513 7.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9912 -165.2393 -166.2401 24.0190 -1.2038 0.4970

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