GENERAL INFO

Title: Tebufenpyrad_CONF113_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346379
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

JOB |

Energies

Energy Value Units
SCF Done: -1400.41195890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9469 0.7515 -3.2589 3.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8914 -144.9730 -144.7934 -2.1357 -1.5184 9.9227

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Energies

Energy Value Units
SCF Done: -1400.41195890 Eh
Zero-point correction 0.393710 Eh
Thermal correction to Energy 0.417641 Eh
Thermal correction to Enthalpy 0.418585 Eh
Thermal correction to Gibbs Free Energy 0.336790 Eh
Sum of electronic and zero-point Energies -1400.018249 Eh
Sum of electronic and thermal Energies -1399.994318 Eh
Sum of electronic and thermal Enthalpies -1399.993374 Eh
Sum of electronic and thermal Free Energies -1400.075169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9469 0.7515 -3.2589 3.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8914 -144.9730 -144.7934 -2.1357 -1.5184 9.9227

JOB |

Energies

Energy Value Units
SCF Done: -1400.41195890 Eh

Energy Value Units
HF -1400.4119589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9469 0.7515 -3.2589 3.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8914 -144.9730 -144.7934 -2.1357 -1.5184 9.9227

JOB |

Energies

Energy Value Units
SCF Done: -1400.41195890 Eh

Energy Value Units
HF -1400.4119589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9469 0.7515 -3.2589 3.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8914 -144.9730 -144.7934 -2.1357 -1.5184 9.9227

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.47985584 Eh

Energy Value Units
HF -1400.4798558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8655 0.7533 -3.2094 3.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4399 -144.8256 -144.4797 -1.9975 -1.6219 9.8112

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