GENERAL INFO

Title: picolinafen_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358334
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: -1391.04863612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1051 0.1942 3.1713 7.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2021 -154.2721 -149.6271 -14.1006 -3.2425 -12.2426

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Energies

Energy Value Units
SCF Done: -1391.04863612 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 0.220692 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 -1390.827944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1051 0.1942 3.1713 7.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2021 -154.2721 -149.6271 -14.1006 -3.2425 -12.2427

JOB |

Energies

Energy Value Units
SCF Done: -1391.04863612 Eh

Energy Value Units
HF -1391.0486361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1051 0.1942 3.1713 7.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2021 -154.2721 -149.6271 -14.1006 -3.2425 -12.2426

JOB |

Energies

Energy Value Units
SCF Done: -1391.04863612 Eh

Energy Value Units
HF -1391.0486361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1051 0.1942 3.1713 7.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2021 -154.2721 -149.6271 -14.1006 -3.2425 -12.2426

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1391.14293226 Eh

Energy Value Units
HF -1391.1429323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9980 0.0536 3.0884 7.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1998 -154.0061 -149.1334 -14.1115 -3.0749 -11.7681

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