GENERAL INFO

Title: picolinafen_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358332
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H12F4N2O2
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

JOB |

Energies

Energy Value Units
SCF Done: -1391.04863616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1046 0.1934 3.1711 7.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1995 -154.2826 -149.6237 14.1018 3.2363 -12.2463

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Energies

Energy Value Units
SCF Done: -1391.04863616 Eh
Zero-point correction 0.276019 Eh
Thermal correction to Energy 0.298005 Eh
Thermal correction to Enthalpy 0.298949 Eh
Thermal correction to Gibbs Free Energy 0.220686 Eh
Sum of electronic and zero-point Energies -1390.772617 Eh
Sum of electronic and thermal Energies -1390.750631 Eh
Sum of electronic and thermal Enthalpies -1390.749687 Eh
Sum of electronic and thermal Free Energies -1390.827950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1046 0.1934 3.1711 7.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1995 -154.2826 -149.6237 14.1018 3.2363 -12.2463

JOB |

Energies

Energy Value Units
SCF Done: -1391.04863616 Eh

Energy Value Units
HF -1391.0486362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1046 0.1934 3.1711 7.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1995 -154.2826 -149.6237 14.1018 3.2363 -12.2463

JOB |

Energies

Energy Value Units
SCF Done: -1391.04863616 Eh

Energy Value Units
HF -1391.0486362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1046 0.1934 3.1711 7.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1995 -154.2826 -149.6237 14.1018 3.2363 -12.2463

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1391.14293256 Eh

Energy Value Units
HF -1391.1429326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9975 0.0528 3.0882 7.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1971 -154.0164 -149.1301 14.1123 3.0690 -11.7717

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