GENERAL INFO

Title: fluridone_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278199
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1162.34660250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2907 10.0868 -4.3005 11.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8287 -113.2575 -137.2215 -18.2647 -8.4189 3.0936

JOB |

Energies

Energy Value Units
SCF Done: -1162.34660250 Eh
Zero-point correction 0.286682 Eh
Thermal correction to Energy 0.306585 Eh
Thermal correction to Enthalpy 0.307530 Eh
Thermal correction to Gibbs Free Energy 0.236135 Eh
Sum of electronic and zero-point Energies -1162.059921 Eh
Sum of electronic and thermal Energies -1162.040017 Eh
Sum of electronic and thermal Enthalpies -1162.039073 Eh
Sum of electronic and thermal Free Energies -1162.110467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2907 10.0868 -4.3005 11.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8287 -113.2575 -137.2215 -18.2647 -8.4189 3.0936

JOB |

Energies

Energy Value Units
SCF Done: -1162.34660250 Eh

Energy Value Units
HF -1162.3466025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2907 10.0868 -4.3005 11.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8287 -113.2575 -137.2215 -18.2647 -8.4189 3.0936

JOB |

Energies

Energy Value Units
SCF Done: -1162.34660250 Eh

Energy Value Units
HF -1162.3466025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2907 10.0868 -4.3005 11.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8287 -113.2575 -137.2215 -18.2647 -8.4189 3.0936

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.42445693 Eh

Energy Value Units
HF -1162.4244569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1796 10.0567 -4.2005 11.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3954 -113.2954 -136.6991 -17.9788 -8.0922 2.9138

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