GENERAL INFO

Title: oxpoconazole_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432055
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: -1513.77897985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9107 -6.0795 1.5400 9.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6676 -174.1829 -157.5308 -7.0263 -9.0645 4.7369

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Energies

Energy Value Units
SCF Done: -1513.77897985 Eh
Zero-point correction 0.406672 Eh
Thermal correction to Energy 0.429917 Eh
Thermal correction to Enthalpy 0.430861 Eh
Thermal correction to Gibbs Free Energy 0.354096 Eh
Sum of electronic and zero-point Energies -1513.372308 Eh
Sum of electronic and thermal Energies -1513.349063 Eh
Sum of electronic and thermal Enthalpies -1513.348118 Eh
Sum of electronic and thermal Free Energies -1513.424884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9107 -6.0795 1.5400 9.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6676 -174.1829 -157.5308 -7.0263 -9.0646 4.7369

JOB |

Energies

Energy Value Units
SCF Done: -1513.77897985 Eh

Energy Value Units
HF -1513.7789798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9107 -6.0795 1.5400 9.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6676 -174.1829 -157.5308 -7.0263 -9.0646 4.7369

JOB |

Energies

Energy Value Units
SCF Done: -1513.77897985 Eh

Energy Value Units
HF -1513.7789798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9107 -6.0795 1.5400 9.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6676 -174.1829 -157.5308 -7.0263 -9.0646 4.7369

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1513.85338417 Eh

Energy Value Units
HF -1513.8533842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8421 -6.1100 1.5828 9.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7939 -173.3813 -157.3735 -6.9221 -9.0997 4.6063

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