GENERAL INFO

Title: Tebufenpyrad_CONF120_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346378
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: -1400.41212443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9432 0.8172 -3.1687 3.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6398 -145.1122 -144.5876 -2.6533 -1.9615 9.8960

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Energies

Energy Value Units
SCF Done: -1400.41212443 Eh
Zero-point correction 0.393643 Eh
Thermal correction to Energy 0.417605 Eh
Thermal correction to Enthalpy 0.418550 Eh
Thermal correction to Gibbs Free Energy 0.336721 Eh
Sum of electronic and zero-point Energies -1400.018481 Eh
Sum of electronic and thermal Energies -1399.994519 Eh
Sum of electronic and thermal Enthalpies -1399.993575 Eh
Sum of electronic and thermal Free Energies -1400.075404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9432 0.8172 -3.1687 3.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6398 -145.1122 -144.5876 -2.6532 -1.9615 9.8960

JOB |

Energies

Energy Value Units
SCF Done: -1400.41212443 Eh

Energy Value Units
HF -1400.4121244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9432 0.8172 -3.1686 3.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6398 -145.1122 -144.5876 -2.6533 -1.9615 9.8960

JOB |

Energies

Energy Value Units
SCF Done: -1400.41212443 Eh

Energy Value Units
HF -1400.4121244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9432 0.8172 -3.1686 3.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6398 -145.1122 -144.5876 -2.6533 -1.9615 9.8960

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.48001538 Eh

Energy Value Units
HF -1400.4800154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8620 0.8196 -3.1162 3.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1849 -144.9518 -144.2875 -2.5014 -2.0761 9.7887

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