GENERAL INFO

Title: oxpoconazole_CONF59_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432054
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: -1513.77525589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3798 9.4095 1.6626 10.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9016 -178.4817 -153.0687 -1.4584 -0.6538 2.7450

JOB |

Energies

Energy Value Units
SCF Done: -1513.77525589 Eh
Zero-point correction 0.406208 Eh
Thermal correction to Energy 0.429749 Eh
Thermal correction to Enthalpy 0.430693 Eh
Thermal correction to Gibbs Free Energy 0.351467 Eh
Sum of electronic and zero-point Energies -1513.369047 Eh
Sum of electronic and thermal Energies -1513.345507 Eh
Sum of electronic and thermal Enthalpies -1513.344563 Eh
Sum of electronic and thermal Free Energies -1513.423788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3798 9.4095 1.6626 10.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9016 -178.4817 -153.0687 -1.4584 -0.6538 2.7450

JOB |

Energies

Energy Value Units
SCF Done: -1513.77525589 Eh

Energy Value Units
HF -1513.7752559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3798 9.4095 1.6626 10.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9016 -178.4817 -153.0687 -1.4584 -0.6538 2.7450

JOB |

Energies

Energy Value Units
SCF Done: -1513.77525589 Eh

Energy Value Units
HF -1513.7752559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3798 9.4095 1.6626 10.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9016 -178.4817 -153.0687 -1.4584 -0.6538 2.7450

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1513.84986479 Eh

Energy Value Units
HF -1513.8498648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3327 9.3834 1.5644 10.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7003 -177.8208 -152.8651 -1.4223 -0.3379 2.6604

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