GENERAL INFO

Title: oxyfluorfen_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365305
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H11ClF3NO4
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: -1693.91740418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1739 -0.2189 -2.2649 7.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6765 -137.1158 -138.3264 5.9723 -1.0663 0.8105

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Energies

Energy Value Units
SCF Done: -1693.91740418 Eh
Zero-point correction 0.241440 Eh
Thermal correction to Energy 0.262959 Eh
Thermal correction to Enthalpy 0.263903 Eh
Thermal correction to Gibbs Free Energy 0.186761 Eh
Sum of electronic and zero-point Energies -1693.675965 Eh
Sum of electronic and thermal Energies -1693.654446 Eh
Sum of electronic and thermal Enthalpies -1693.653501 Eh
Sum of electronic and thermal Free Energies -1693.730643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1739 -0.2189 -2.2649 7.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6765 -137.1158 -138.3264 5.9723 -1.0663 0.8105

JOB |

Energies

Energy Value Units
SCF Done: -1693.91740418 Eh

Energy Value Units
HF -1693.9174042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1739 -0.2189 -2.2649 7.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6765 -137.1158 -138.3264 5.9723 -1.0663 0.8105

JOB |

Energies

Energy Value Units
SCF Done: -1693.91740418 Eh

Energy Value Units
HF -1693.9174042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1739 -0.2189 -2.2649 7.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6765 -137.1158 -138.3264 5.9723 -1.0663 0.8105

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1694.00785619 Eh

Energy Value Units
HF -1694.0078562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1064 -0.2028 -2.2360 7.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1996 -136.1009 -137.8724 5.4408 -1.0927 0.9653

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