GENERAL INFO

Title: oxpoconazole_CONF85_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432052
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: -1513.77531084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6889 -4.8875 4.8649 9.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3760 -165.9609 -166.4930 6.8558 -3.3887 4.1935

JOB |

Energies

Energy Value Units
SCF Done: -1513.77531084 Eh
Zero-point correction 0.406326 Eh
Thermal correction to Energy 0.429836 Eh
Thermal correction to Enthalpy 0.430780 Eh
Thermal correction to Gibbs Free Energy 0.351801 Eh
Sum of electronic and zero-point Energies -1513.368985 Eh
Sum of electronic and thermal Energies -1513.345475 Eh
Sum of electronic and thermal Enthalpies -1513.344531 Eh
Sum of electronic and thermal Free Energies -1513.423510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6889 -4.8875 4.8649 9.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3760 -165.9609 -166.4930 6.8558 -3.3887 4.1935

JOB |

Energies

Energy Value Units
SCF Done: -1513.77531084 Eh

Energy Value Units
HF -1513.7753108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6889 -4.8875 4.8649 9.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3760 -165.9609 -166.4930 6.8558 -3.3887 4.1935

JOB |

Energies

Energy Value Units
SCF Done: -1513.77531084 Eh

Energy Value Units
HF -1513.7753108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6889 -4.8875 4.8649 9.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3760 -165.9609 -166.4930 6.8558 -3.3887 4.1935

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1513.84973861 Eh

Energy Value Units
HF -1513.8497386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5936 -4.8423 4.9121 9.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7672 -165.5753 -166.0551 6.9545 -3.2976 3.9720

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