GENERAL INFO

Title: diflufenzopyr_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357660
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H12F2N4O3
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: -1223.60816140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7743 -1.5287 1.4620 9.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4220 -140.1415 -135.2029 1.8685 -2.3503 -0.6613

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Energies

Energy Value Units
SCF Done: -1223.60816140 Eh
Zero-point correction 0.259766 Eh
Thermal correction to Energy 0.280868 Eh
Thermal correction to Enthalpy 0.281812 Eh
Thermal correction to Gibbs Free Energy 0.207892 Eh
Sum of electronic and zero-point Energies -1223.348395 Eh
Sum of electronic and thermal Energies -1223.327294 Eh
Sum of electronic and thermal Enthalpies -1223.326350 Eh
Sum of electronic and thermal Free Energies -1223.400269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7743 -1.5287 1.4620 9.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4220 -140.1415 -135.2029 1.8685 -2.3503 -0.6613

JOB |

Energies

Energy Value Units
SCF Done: -1223.60816140 Eh

Energy Value Units
HF -1223.6081614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7743 -1.5287 1.4620 9.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4220 -140.1415 -135.2029 1.8685 -2.3503 -0.6613

JOB |

Energies

Energy Value Units
SCF Done: -1223.60816140 Eh

Energy Value Units
HF -1223.6081614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7743 -1.5287 1.4620 9.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4220 -140.1415 -135.2029 1.8685 -2.3503 -0.6613

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1223.69046445 Eh

Energy Value Units
HF -1223.6904645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6727 -1.4774 1.4608 8.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3589 -139.5448 -134.5248 2.1442 -2.1450 -0.6372

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