GENERAL INFO

Title: fluridone_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358387
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14F3NO
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: -1162.35289894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1845 12.5980 2.0547 13.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0898 -109.6922 -140.1804 -1.1408 -9.6604 -0.2522

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Energies

Energy Value Units
SCF Done: -1162.35289894 Eh
Zero-point correction 0.286417 Eh
Thermal correction to Energy 0.306434 Eh
Thermal correction to Enthalpy 0.307378 Eh
Thermal correction to Gibbs Free Energy 0.235029 Eh
Sum of electronic and zero-point Energies -1162.066482 Eh
Sum of electronic and thermal Energies -1162.046465 Eh
Sum of electronic and thermal Enthalpies -1162.045521 Eh
Sum of electronic and thermal Free Energies -1162.117869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1845 12.5980 2.0547 13.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0897 -109.6922 -140.1804 -1.1408 -9.6604 -0.2522

JOB |

Energies

Energy Value Units
SCF Done: -1162.35289894 Eh

Energy Value Units
HF -1162.3528989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1845 12.5980 2.0547 13.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0897 -109.6922 -140.1804 -1.1408 -9.6604 -0.2522

JOB |

Energies

Energy Value Units
SCF Done: -1162.35289894 Eh

Energy Value Units
HF -1162.3528989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1845 12.5980 2.0547 13.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0897 -109.6922 -140.1804 -1.1408 -9.6604 -0.2522

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1162.43114114 Eh

Energy Value Units
HF -1162.4311411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0985 12.3934 2.0672 13.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1209 -109.7989 -139.5391 -1.5511 -9.4095 -0.1083

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