GENERAL INFO

Title: diflufenzopyr_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357659
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: -1223.60700589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1854 -3.8250 -1.3512 8.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2947 -132.4729 -146.7011 3.3567 -5.3687 -1.8004

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Energies

Energy Value Units
SCF Done: -1223.60700589 Eh
Zero-point correction 0.259517 Eh
Thermal correction to Energy 0.280690 Eh
Thermal correction to Enthalpy 0.281635 Eh
Thermal correction to Gibbs Free Energy 0.207404 Eh
Sum of electronic and zero-point Energies -1223.347489 Eh
Sum of electronic and thermal Energies -1223.326315 Eh
Sum of electronic and thermal Enthalpies -1223.325371 Eh
Sum of electronic and thermal Free Energies -1223.399602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1854 -3.8250 -1.3512 8.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2947 -132.4729 -146.7011 3.3567 -5.3687 -1.8004

JOB |

Energies

Energy Value Units
SCF Done: -1223.60700589 Eh

Energy Value Units
HF -1223.6070059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1854 -3.8250 -1.3512 8.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2947 -132.4729 -146.7011 3.3567 -5.3687 -1.8004

JOB |

Energies

Energy Value Units
SCF Done: -1223.60700589 Eh

Energy Value Units
HF -1223.6070059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1854 -3.8250 -1.3512 8.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2947 -132.4729 -146.7011 3.3567 -5.3687 -1.8004

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1223.68938875 Eh

Energy Value Units
HF -1223.6893888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0578 -3.8097 -1.4298 8.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3180 -131.8335 -146.1233 3.5543 -5.3730 -1.6335

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