GENERAL INFO

Title: Tebufenpyrad_CONF148_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346377
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24ClN3O
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: -1400.41197165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9865 0.7920 3.2637 3.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1405 -145.3567 -144.3529 2.4267 -1.5570 -9.7546

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Energies

Energy Value Units
SCF Done: -1400.41197165 Eh
Zero-point correction 0.393591 Eh
Thermal correction to Energy 0.417588 Eh
Thermal correction to Enthalpy 0.418532 Eh
Thermal correction to Gibbs Free Energy 0.336222 Eh
Sum of electronic and zero-point Energies -1400.018380 Eh
Sum of electronic and thermal Energies -1399.994384 Eh
Sum of electronic and thermal Enthalpies -1399.993439 Eh
Sum of electronic and thermal Free Energies -1400.075749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9865 0.7920 3.2637 3.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1405 -145.3566 -144.3529 2.4267 -1.5570 -9.7546

JOB |

Energies

Energy Value Units
SCF Done: -1400.41197165 Eh

Energy Value Units
HF -1400.4119717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9865 0.7920 3.2637 3.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1406 -145.3567 -144.3529 2.4267 -1.5570 -9.7546

JOB |

Energies

Energy Value Units
SCF Done: -1400.41197165 Eh

Energy Value Units
HF -1400.4119717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9865 0.7920 3.2637 3.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1406 -145.3567 -144.3529 2.4267 -1.5570 -9.7546

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.47987725 Eh

Energy Value Units
HF -1400.4798773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9052 0.7924 3.2133 3.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6815 -145.1907 -144.0592 2.2694 -1.6569 -9.6506

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