GENERAL INFO

Title: diflufenzopyr_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357661
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: -1223.60700583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1850 -3.8261 -1.3512 8.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2891 -132.4734 -146.7003 3.3562 -5.3622 -1.8028

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Energies

Energy Value Units
SCF Done: -1223.60700583 Eh
Zero-point correction 0.259516 Eh
Thermal correction to Energy 0.280690 Eh
Thermal correction to Enthalpy 0.281634 Eh
Thermal correction to Gibbs Free Energy 0.207399 Eh
Sum of electronic and zero-point Energies -1223.347489 Eh
Sum of electronic and thermal Energies -1223.326316 Eh
Sum of electronic and thermal Enthalpies -1223.325371 Eh
Sum of electronic and thermal Free Energies -1223.399607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1850 -3.8261 -1.3512 8.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2891 -132.4734 -146.7003 3.3562 -5.3622 -1.8028

JOB |

Energies

Energy Value Units
SCF Done: -1223.60700583 Eh

Energy Value Units
HF -1223.6070058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1850 -3.8261 -1.3512 8.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2891 -132.4734 -146.7003 3.3562 -5.3622 -1.8028

JOB |

Energies

Energy Value Units
SCF Done: -1223.60700583 Eh

Energy Value Units
HF -1223.6070058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1850 -3.8261 -1.3512 8.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2891 -132.4734 -146.7003 3.3562 -5.3622 -1.8028

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1223.68938884 Eh

Energy Value Units
HF -1223.6893888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0574 -3.8109 -1.4298 8.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3124 -131.8340 -146.1225 3.5538 -5.3667 -1.6360

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