GENERAL INFO

Title: Tebufenpyrad_CONF81_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346370
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: -1400.40431102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0304 0.5770 -3.8515 4.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0733 -140.9643 -141.3470 5.4419 5.3227 3.5537

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Energies

Energy Value Units
SCF Done: -1400.40431102 Eh
Zero-point correction 0.393689 Eh
Thermal correction to Energy 0.417566 Eh
Thermal correction to Enthalpy 0.418510 Eh
Thermal correction to Gibbs Free Energy 0.337487 Eh
Sum of electronic and zero-point Energies -1400.010622 Eh
Sum of electronic and thermal Energies -1399.986745 Eh
Sum of electronic and thermal Enthalpies -1399.985801 Eh
Sum of electronic and thermal Free Energies -1400.066824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0304 0.5770 -3.8515 4.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0733 -140.9643 -141.3470 5.4419 5.3227 3.5537

JOB |

Energies

Energy Value Units
SCF Done: -1400.40431102 Eh

Energy Value Units
HF -1400.404311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0304 0.5770 -3.8515 4.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0733 -140.9644 -141.3470 5.4419 5.3227 3.5537

JOB |

Energies

Energy Value Units
SCF Done: -1400.40431102 Eh

Energy Value Units
HF -1400.404311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0304 0.5770 -3.8515 4.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0733 -140.9644 -141.3470 5.4419 5.3227 3.5537

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.47209658 Eh

Energy Value Units
HF -1400.4720966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9587 0.5757 -3.7929 3.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4235 -140.8553 -141.1519 5.2932 5.2529 3.8088

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