GENERAL INFO

Title: fluridone_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278201
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: -1162.35323401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3990 12.5901 2.1225 13.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0370 -109.9050 -139.6429 -0.8824 -8.6998 -0.5944

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Energies

Energy Value Units
SCF Done: -1162.35323401 Eh
Zero-point correction 0.286388 Eh
Thermal correction to Energy 0.306400 Eh
Thermal correction to Enthalpy 0.307344 Eh
Thermal correction to Gibbs Free Energy 0.235239 Eh
Sum of electronic and zero-point Energies -1162.066846 Eh
Sum of electronic and thermal Energies -1162.046834 Eh
Sum of electronic and thermal Enthalpies -1162.045890 Eh
Sum of electronic and thermal Free Energies -1162.117995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3990 12.5901 2.1225 13.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0370 -109.9050 -139.6429 -0.8824 -8.6998 -0.5944

JOB |

Energies

Energy Value Units
SCF Done: -1162.35323401 Eh

Energy Value Units
HF -1162.353234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3990 12.5901 2.1225 13.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0370 -109.9050 -139.6429 -0.8824 -8.6998 -0.5944

JOB |

Energies

Energy Value Units
SCF Done: -1162.35323401 Eh

Energy Value Units
HF -1162.353234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3990 12.5901 2.1225 13.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0370 -109.9050 -139.6429 -0.8824 -8.6998 -0.5944

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1162.43138920 Eh

Energy Value Units
HF -1162.4313892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2970 12.3987 2.1141 13.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9810 -109.9922 -139.0570 -1.2853 -8.4521 -0.4775

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