GENERAL INFO

Title: fluridone_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278200
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: -1162.34654385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7644 13.8784 2.5630 15.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7833 -107.5404 -139.8052 -1.3894 -8.9442 -1.1407

JOB |

Energies

Energy Value Units
SCF Done: -1162.34654385 Eh
Zero-point correction 0.286570 Eh
Thermal correction to Energy 0.306530 Eh
Thermal correction to Enthalpy 0.307474 Eh
Thermal correction to Gibbs Free Energy 0.235605 Eh
Sum of electronic and zero-point Energies -1162.059973 Eh
Sum of electronic and thermal Energies -1162.040014 Eh
Sum of electronic and thermal Enthalpies -1162.039070 Eh
Sum of electronic and thermal Free Energies -1162.110939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7644 13.8784 2.5630 15.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7833 -107.5404 -139.8052 -1.3894 -8.9442 -1.1407

JOB |

Energies

Energy Value Units
SCF Done: -1162.34654385 Eh

Energy Value Units
HF -1162.3465439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7644 13.8784 2.5630 15.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7833 -107.5404 -139.8052 -1.3894 -8.9442 -1.1407

JOB |

Energies

Energy Value Units
SCF Done: -1162.34654385 Eh

Energy Value Units
HF -1162.3465439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7644 13.8784 2.5630 15.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7833 -107.5404 -139.8052 -1.3894 -8.9442 -1.1407

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.42437379 Eh

Energy Value Units
HF -1162.4243738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6611 13.6925 2.5773 15.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6894 -107.6458 -139.1850 -1.7431 -8.7472 -0.9798

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