GENERAL INFO

Title: oxpoconazole_CONF150_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432059
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1513.78219041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7131 -5.4382 4.0957 7.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3651 -171.5652 -159.3598 -14.5389 14.8485 2.8172

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Energies

Energy Value Units
SCF Done: -1513.78219041 Eh
Zero-point correction 0.406266 Eh
Thermal correction to Energy 0.429852 Eh
Thermal correction to Enthalpy 0.430796 Eh
Thermal correction to Gibbs Free Energy 0.350683 Eh
Sum of electronic and zero-point Energies -1513.375925 Eh
Sum of electronic and thermal Energies -1513.352338 Eh
Sum of electronic and thermal Enthalpies -1513.351394 Eh
Sum of electronic and thermal Free Energies -1513.431507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7131 -5.4382 4.0957 7.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3651 -171.5652 -159.3598 -14.5389 14.8485 2.8172

JOB |

Energies

Energy Value Units
SCF Done: -1513.78219041 Eh

Energy Value Units
HF -1513.7821904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7131 -5.4382 4.0957 7.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3651 -171.5652 -159.3598 -14.5389 14.8485 2.8172

JOB |

Energies

Energy Value Units
SCF Done: -1513.78219041 Eh

Energy Value Units
HF -1513.7821904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7131 -5.4382 4.0957 7.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3651 -171.5652 -159.3598 -14.5389 14.8485 2.8172

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1513.85704191 Eh

Energy Value Units
HF -1513.8570419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7066 -5.4556 4.0374 6.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1782 -170.9416 -159.1003 -14.0884 14.8332 2.6456

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