GENERAL INFO

Title: Tebufenpyrad_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346374
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1400.40443019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1359 0.4791 -3.6177 4.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1673 -142.9439 -146.0533 -3.2745 -1.9413 10.8469

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Energies

Energy Value Units
SCF Done: -1400.40443019 Eh
Zero-point correction 0.393737 Eh
Thermal correction to Energy 0.417618 Eh
Thermal correction to Enthalpy 0.418563 Eh
Thermal correction to Gibbs Free Energy 0.337562 Eh
Sum of electronic and zero-point Energies -1400.010693 Eh
Sum of electronic and thermal Energies -1399.986812 Eh
Sum of electronic and thermal Enthalpies -1399.985868 Eh
Sum of electronic and thermal Free Energies -1400.066868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1359 0.4791 -3.6177 4.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1673 -142.9440 -146.0533 -3.2746 -1.9413 10.8469

JOB |

Energies

Energy Value Units
SCF Done: -1400.40443019 Eh

Energy Value Units
HF -1400.4044302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1359 0.4791 -3.6177 4.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1673 -142.9439 -146.0533 -3.2745 -1.9413 10.8469

JOB |

Energies

Energy Value Units
SCF Done: -1400.40443019 Eh

Energy Value Units
HF -1400.4044302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1359 0.4791 -3.6177 4.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1673 -142.9439 -146.0533 -3.2745 -1.9413 10.8469

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.47213873 Eh

Energy Value Units
HF -1400.4721387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0487 0.4851 -3.5803 4.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6491 -142.7810 -145.7391 -3.0949 -2.1078 10.7600

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